methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate

C14H12N4O2 — CID 116901274

IUPACmethyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(-c2ccc3nc(C)[nH]c3c2)n1
InChIInChI=1S/C14H12N4O2/c1-8-16-11-4-3-9(7-12(11)17-8)10-5-6-15-13(18-10)14(19)20-2/h3-7H,1-2H3,(H,16,17)
InChIKeyLPQVPVAZDDJDDE-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.11
Rot. Bonds2

About methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate

methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate (PubChem CID 116901274) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate
PubChem CID116901274
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Namemethyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(-c2ccc3nc(C)[nH]c3c2)n1
InChIInChI=1S/C14H12N4O2/c1-8-16-11-4-3-9(7-12(11)17-8)10-5-6-15-13(18-10)14(19)20-2/h3-7H,1-2H3,(H,16,17)
InChIKeyLPQVPVAZDDJDDE-UHFFFAOYSA-N
XLogP2.11
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[4-(2-methyl-3H-benzimidazol-5-yl)pyrimidin-2-yl]methanamine
CID 116897507
N-methyl-2-[4-(2-methyl-3H-benzimidazol-5-yl)pyrimidin-2-yl]ethanamine
CID 116897788
2-methyl-6-(5-methyl-1H-pyrazol-3-yl)-1H-benzimidazole
CID 116856632
6-(2-chloro-6-methylpyrimidin-4-yl)-2-methyl-1H-benzimidazole
CID 116897385
methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate
CID 171475541
4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrimidine-2-carboxamide
CID 116904054
methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
CID 116843263
methyl 6-(1H-pyrazol-5-yl)-1H-benzimidazole-2-carboxylate
CID 167772958
ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate
CID 116903632
2-methyl-6-(4-phenylphenyl)-1H-benzimidazole
CID 175938016
1-ethyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazole-5-carboxylic acid
CID 82376213
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate (CID 116901274) is methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate is COC(=O)c1nccc(-c2ccc3nc(C)[nH]c3c2)n1.
What is the InChIKey of methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate?
The InChIKey is LPQVPVAZDDJDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-8-16-11-4-3-9(7-12(11)17-8)10-5-6-15-13(18-10)14(19)20-2/h3-7H,1-2H3,(H,16,17).
What are the key properties of methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate?
methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate has a molecular weight of 268.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate is sourced from PubChem (CID 116901274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).