Methylpyrazine

  • GreenMolBD CID : 22
  • Molecular Formula : C5H6N2
  • Molecular Weight : 94.117
  • Exact Molecular Mass : 94.0531
  • IUPAC Name : 2-methylpyrazine
  • InChI : InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
  • InChI Key : CAWHJQAVHZEVTJ-UHFFFAOYSA-N
  • Canonical SMILES : CC1=NC=CN=C1
  • Isomeric SMILES : Cc1cnccn1
  • 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
0.78502 25.78 0 2 7 0 6 6 2.6769 135.148 112.642 0.6964

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
15.454019 0.39 -5.249 -10.02972 -0.4688 4.78

4. Compound Reactivity

DLP nRFG nLMR
7 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 1.29141 14849.8 0.0678966 Mild Strong Severe Degradable 0.865375 37.6982

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-METHYLPYRAZINE
109-08-0
Methylpyrazine
Pyrazine, methyl-
Pyrazine, 2-methyl-
2-Methyl-1,4-diazine
2-METHYL PYRAZINE
2-methyl-pyrazine
UNII-RVC6500U9C
FEMA No. 3309
CCRIS 2927
EINECS 203-645-8
NSC 30412
AI3-36550
CHEBI:89015
CAWHJQAVHZEVTJ-UHFFFAOYSA-N
MFCD00006142
SBB060830
WLN: T6N DNJ B1
methyl pyrazine
methyl-pyrazine
5-methylpyrazine
5-methyl pyrazine
NSC30412
PubChem8601
AC1L1PZI
2- methyl-1,4-diazine
AC1Q4X6O
ACMC-1BQ03
DSSTox_CID_27620
DSSTox_GSID_47620
2-Methylpyrazine, >=99%
KSC174Q5L
CHEMBL479791
RVC6500U9C
Jsp000741
DTXSID4047620
CTK0H4855
FEMA 3309
MolPort-000-157-481
NSC49138
ZINC1661081
Tox21_303776
ANW-75353
NSC-30412
NSC-49138
AKOS009156584
AC-3331
LS-2959
MCULE-8697656728
RP18574
VP40104
2-Methylpyrazine, >=99%, FCC, FG
KS-0000010P
NCGC00188126-01
NCGC00357068-01
AJ-28911
AK-88672
AN-13077
CAS-109-08-0
CJ-26824
HE020642
I837
KB-25557
SC-00320
DB-002464
ST2410153
TC-060297
TC-164098
FT-0613074
M0736
ST51046936
M-6097
I01-1852
Q-100051
F8889-9211
Z1245664655
InChI=1/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H
2-Methylpyrazine, European Pharmacopoeia (EP) Reference Standard
2-Methylpyrazine, pharmaceutiical secondary standard
traceable to PhEur

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Methylpyrazine
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 3
Sesamum indicum L. Seed 8
Tamarindus indica Pulp 10

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
65 DNA polymerase iota POLI Homo sapiens 89.1251 588590
25 estrogen related receptor alpha ESRRA Homo sapiens 0.8635 1224841
51 retinoic acid receptor alpha RARA Homo sapiens 68.5896 1159552
66 SMAD family member 3 SMAD3 Homo sapiens 14.1254 588855
67 tyrosyl-DNA phosphodiesterase 1 TDP1 Homo sapiens 4.4668 686979

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