5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate

C32H30BrN13O4 — CID 159197416

IUPAC5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.COC(=O)c1nccnc1N.Cc1ccc2nc(-c3nc(Br)cnc3N)[nH]c2c1
InChIInChI=1S/C14H13N5O2.C12H10BrN5.C6H7N3O2/c1-7-3-4-8-9(5-7)19-13(18-8)11-12(15)16-6-10(17-11)14(20)21-2;1-6-2-3-7-8(4-6)17-12(16-7)10-11(14)15-5-9(13)18-10;1-11-6(10)4-5(7)9-3-2-8-4/h3-6H,1-2H3,(H2,15,16)(H,18,19);2-5H,1H3,(H2,14,15)(H,16,17);2-3H,1H3,(H2,7,9)
InChIKeyKOVOBEPCURYNEK-UHFFFAOYSA-N
MW740.58 g/mol
LogP4.22
Rot. Bonds4

About 5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate

5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate (PubChem CID 159197416) has the molecular formula C32H30BrN13O4 and a molecular weight of 740.58 g/mol. Its IUPAC name is 5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate
PubChem CID159197416
Molecular FormulaC32H30BrN13O4
Molecular Weight740.58 g/mol
Exact Mass739.17
IUPAC Name5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.COC(=O)c1nccnc1N.Cc1ccc2nc(-c3nc(Br)cnc3N)[nH]c2c1
InChIInChI=1S/C14H13N5O2.C12H10BrN5.C6H7N3O2/c1-7-3-4-8-9(5-7)19-13(18-8)11-12(15)16-6-10(17-11)14(20)21-2;1-6-2-3-7-8(4-6)17-12(16-7)10-11(14)15-5-9(13)18-10;1-11-6(10)4-5(7)9-3-2-8-4/h3-6H,1-2H3,(H2,15,16)(H,18,19);2-5H,1H3,(H2,14,15)(H,16,17);2-3H,1H3,(H2,7,9)
InChIKeyKOVOBEPCURYNEK-UHFFFAOYSA-N
XLogP4.22
TPSA265.36 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.58
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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Related Compounds

ethyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]piperazin-1-yl]pyrazine-2-carboxylate
CID 69094270
methyl 6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrazine-2-carboxylate
CID 69955421
Ethyl 8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazine-2-carboxylate
CID 137372414
6-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 144379549
Methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
CID 166484773
Methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate
CID 166484993
Methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate
CID 171063438
Methyl 3-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
CID 171063529
Methyl 3-[2-fluoro-4-(morpholin-4-ylmethyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrazine-2-carboxylate
CID 176357219
2-(4-Amidinophenylaminomethyl)-1-methyl-5-[(2-methyl-4-ethoxycarbonyl-imidazol-1-yl)-methyl]-benzimidazole-hydrochloride
CID 21193959
5-amino-6-(6-methyl-1H-benzimidazol-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazine-2-carboxamide
CID 54596566
methyl 5-amino-6-(6-methyl-1H-benzo[d]imidazol-2-yl)pyrazine-2-carboxylate
CID 54596567

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of 5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate (CID 159197416) is 5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for 5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for 5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate is COC(=O)c1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.COC(=O)c1nccnc1N.Cc1ccc2nc(-c3nc(Br)cnc3N)[nH]c2c1.
What is the InChIKey of 5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is KOVOBEPCURYNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2.C12H10BrN5.C6H7N3O2/c1-7-3-4-8-9(5-7)19-13(18-8)11-12(15)16-6-10(17-11)14(20)21-2;1-6-2-3-7-8(4-6)17-12(16-7)10-11(14)15-5-9(13)18-10;1-11-6(10)4-5(7)9-3-2-8-4/h3-6H,1-2H3,(H2,15,16)(H,18,19);2-5H,1H3,(H2,14,15)(H,16,17);2-3H,1H3,(H2,7,9).
What are the key properties of 5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate?
5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 740.58 g/mol, XLogP of 4.22, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 159197416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).