2-Ethyl-3-methylpyrazine

  • GreenMolBD CID : 40
  • Molecular Formula : C7H10N2
  • Molecular Weight : 122.171
  • Exact Molecular Mass : 122.084
  • IUPAC Name : 2-ethyl-3-methylpyrazine
  • InChI : InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3
  • InChI Key : LNIMMWYNSBZESE-UHFFFAOYSA-N
  • Canonical SMILES : CCC1=NC=CN=C1C
  • Isomeric SMILES : CCc1c(nccn1)C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

1.2. Taxonomy Tree

1.3. Alternative Parent

Heteroaromatic compounds; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Pyrazine; Heteroaromatic compound; Azacycle; Organic nitrogen compound; Organopnictogen compound; Hydrocarbon derivative; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.34739 25.78 0 2 9 1 6 6 3.6147 184.006 147.107 0.66395

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-2.913344 0.59 -5.148 -9.87943 -0.41605 4.732

4. Compound Reactivity

DLP nRFG nLMR
3 0 4

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 0.690369 38206 0.069408 Mild Strong Severe Non-Degradable 0.369733 42.471

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2-ETHYL-3-METHYLPYRAZINE
15707-23-0
3-Ethyl-2-methylpyrazine
Pyrazine, 2-ethyl-3-methyl-
2-Methyl-3-ethylpyrazine
2-Ethyl-3-methyl pyrazine
Pyrazine, ethylmethyl-
2-ethyl-3-methyl-pyrazine
UNII-9GF35MK66U
BRN 0956775
FEMA No. 3155
EINECS 239-799-8
Pyrazine, 3-ethyl-2-methyl
2-Ethyl-3-methylpyrazine, 9CI
LNIMMWYNSBZESE-UHFFFAOYSA-N
AK114356
Q-100188
filbert pyrazine
PubChem8611
ACMC-1BST5
3-ethyl-2-methyl pyrazine
2-Methyl-3-ethyl pyrazine
2-Methyl-3-ethyl-pyrazine
AC1L1D9G
DSSTox_CID_27464
DSSTox_RID_82364
DSSTox_GSID_47464
5-23-05-00418 (Beilstein Handbook Reference)
KSC220S1B
SCHEMBL108460
9GF35MK66U
Jsp003097
CHEMBL3187840
DTXSID4047464
CTK1C0910
FEMA 3155
MolPort-001-769-741
ZINC409274
KS-00000KW9
ZX-AT010660
Tox21_302613
7868AA
ANW-21670
MFCD00006150
OR6035
AKOS015842908
FCH1116393
LS-2738
RTC-020269
TRA0070198
VP40045
NCGC00256746-01
AC-16592
AJ-22713
AN-18586
BC210593
CC-10492
CJ-04204
HE000393
HE314913
KB-23736
ZB013908
AX8003777
CAS-15707-23-0
DB-021037
ST2416855
TC-020269
E0361
FT-0612243
ST51054038
2-Ethyl-3-methylpyrazine, >=98%, FCC, FG
A809805
C-00844
I14-1185
2-Ethyl-3-methylpyrazine, analytical reference material
METHYLETHYLPYRAZINE,2-ETHYL-6(OR5)-METHYLPYRAZINE
2-Methyl-5(or 3)-ethylpyrazine
2-Methyl-5(or 3)-ethyl -1,4-diazine
(R-(R*,S*))-3-((2-Hydroxy-1-methyl-2-phenylethyl)amino)-1-( 3-methoxyphenyl)-1-propanone
33504-66-4

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Ethyl-3-methylpyrazine
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 3
Sesamum indicum L. Seed 8

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
56 androgen receptor AR Homo sapiens 30.6379 1259243
56 androgen receptor AR Homo sapiens 38.8952 743053
56 androgen receptor AR Homo sapiens 48.5577 1259247
56 androgen receptor AR Homo sapiens 54.4827 743042
56 androgen receptor AR Homo sapiens 54.4827 743054
56 androgen receptor AR Homo sapiens 61.1306 743040
56 androgen receptor AR Homo sapiens 61.1306 1259381
79 cytochrome P450 family 19 subfamily A member 1 CYP19A1 Homo sapiens 68.5896 743083

10. Chemical Vendors

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