6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide

C14H12BrN5O — CID 119051603

IUPAC6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide
SMILESCc1nccc(CNC(=O)c2cc(Br)cc3[nH]cnc23)n1
InChIInChI=1S/C14H12BrN5O/c1-8-16-3-2-10(20-8)6-17-14(21)11-4-9(15)5-12-13(11)19-7-18-12/h2-5,7H,6H2,1H3,(H,17,21)(H,18,19)
InChIKeyNBTYPIDTEZKOQG-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.35
Rot. Bonds3

About 6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide

6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 119051603) has the molecular formula C14H12BrN5O and a molecular weight of 346.19 g/mol. Its IUPAC name is 6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide
PubChem CID119051603
Molecular FormulaC14H12BrN5O
Molecular Weight346.19 g/mol
Exact Mass345.02
IUPAC Name6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide
SMILESCc1nccc(CNC(=O)c2cc(Br)cc3[nH]cnc23)n1
InChIInChI=1S/C14H12BrN5O/c1-8-16-3-2-10(20-8)6-17-14(21)11-4-9(15)5-12-13(11)19-7-18-12/h2-5,7H,6H2,1H3,(H,17,21)(H,18,19)
InChIKeyNBTYPIDTEZKOQG-UHFFFAOYSA-N
XLogP2.35
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-acetylpiperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 9925900
2-(ethylureido)-N-methyl-5-(pyridine-3-yl)-1H-benzo[d]imidazole-7-carboxamide
CID 10427243
2-(2-methylpiperidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 11960919
2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 18428022
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-bromobenzamide
CID 719793
2-(4-(pyridin-2-yl)phenyl)-1H-benzo(d)imidazole-4-carboxamide
CID 44542366
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide
CID 850954
7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-1H-benzimidazole-4-carboxamide
CID 10618741
6-Bromo-1H-benzoimidazole-4-carboxylic acid (1-butyl-piperidin-4-ylmethyl)-amide
CID 11014701
N-(1-azabicyclo[2.2.2]oct-3-yl)-6-bromo-1H-benzimidazole-4-carboxamide
CID 11841879
1H-Benzoimidazole-4-carboxylic acid ((S)-4-ethyl-1-methyl-piperidin-3-yl)-amide
CID 44364685
2-(4-pyridine-3-ylphenyl)-1H-benzimidazole-4-carboxamide
CID 44541920

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide (CID 119051603) is 6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide is Cc1nccc(CNC(=O)c2cc(Br)cc3[nH]cnc23)n1.
What is the InChIKey of 6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is NBTYPIDTEZKOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O/c1-8-16-3-2-10(20-8)6-17-14(21)11-4-9(15)5-12-13(11)19-7-18-12/h2-5,7H,6H2,1H3,(H,17,21)(H,18,19).
What are the key properties of 6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide?
6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 346.19 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 119051603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).