6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid

C13H8N6O2 — CID 156562461

IUPAC6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid
SMILESN#Cc1cnc(Nc2cc(C(=O)O)c3nc[nH]c3c2)nc1
InChIInChI=1S/C13H8N6O2/c14-3-7-4-15-13(16-5-7)19-8-1-9(12(20)21)11-10(2-8)17-6-18-11/h1-2,4-6H,(H,17,18)(H,20,21)(H,15,16,19)
InChIKeyWADVDWNFCMYRGK-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.67
Rot. Bonds3

About 6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid

6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid (PubChem CID 156562461) has the molecular formula C13H8N6O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid
PubChem CID156562461
Molecular FormulaC13H8N6O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid
SMILESN#Cc1cnc(Nc2cc(C(=O)O)c3nc[nH]c3c2)nc1
InChIInChI=1S/C13H8N6O2/c14-3-7-4-15-13(16-5-7)19-8-1-9(12(20)21)11-10(2-8)17-6-18-11/h1-2,4-6H,(H,17,18)(H,20,21)(H,15,16,19)
InChIKeyWADVDWNFCMYRGK-UHFFFAOYSA-N
XLogP1.67
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid (CID 156562461) is 6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid is N#Cc1cnc(Nc2cc(C(=O)O)c3nc[nH]c3c2)nc1.
What is the InChIKey of 6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is WADVDWNFCMYRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O2/c14-3-7-4-15-13(16-5-7)19-8-1-9(12(20)21)11-10(2-8)17-6-18-11/h1-2,4-6H,(H,17,18)(H,20,21)(H,15,16,19).
What are the key properties of 6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid?
6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 156562461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).