1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid

C14H12N4O2 — CID 115543397

IUPAC1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1nccc(Cn2cnc3c(C(=O)O)cccc32)n1
InChIInChI=1S/C14H12N4O2/c1-9-15-6-5-10(17-9)7-18-8-16-13-11(14(19)20)3-2-4-12(13)18/h2-6,8H,7H2,1H3,(H,19,20)
InChIKeyLPDZXKYRKDRMRZ-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.88
Rot. Bonds3

About 1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid

1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 115543397) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID115543397
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1nccc(Cn2cnc3c(C(=O)O)cccc32)n1
InChIInChI=1S/C14H12N4O2/c1-9-15-6-5-10(17-9)7-18-8-16-13-11(14(19)20)3-2-4-12(13)18/h2-6,8H,7H2,1H3,(H,19,20)
InChIKeyLPDZXKYRKDRMRZ-UHFFFAOYSA-N
XLogP1.88
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543398
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 113332237
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543861
1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543615
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543314
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
1-[(1-methylcyclobutyl)methyl]benzimidazole-4-carboxylic acid
CID 114109191
1-(5-hydroxy-2,2-dimethylpentyl)benzimidazole-4-carboxylic acid
CID 106149250
1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid
CID 115543574
1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid
CID 114162760
1-[(2-hydroxycyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 115543820

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid (CID 115543397) is 1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid is Cc1nccc(Cn2cnc3c(C(=O)O)cccc32)n1.
What is the InChIKey of 1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is LPDZXKYRKDRMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-15-6-5-10(17-9)7-18-8-16-13-11(14(19)20)3-2-4-12(13)18/h2-6,8H,7H2,1H3,(H,19,20).
What are the key properties of 1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid?
1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).