6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid

C12H7ClN4O2 — CID 71285522

IUPAC6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)c3nc[nH]c3c2)ncn1
InChIInChI=1S/C12H7ClN4O2/c13-7-1-6(2-9-11(7)17-5-15-9)8-3-10(12(18)19)16-4-14-8/h1-5H,(H,15,17)(H,18,19)
InChIKeyYVEQACWEFQPLKG-UHFFFAOYSA-N
MW274.67 g/mol
LogP2.37
Rot. Bonds2

About 6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid

6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid (PubChem CID 71285522) has the molecular formula C12H7ClN4O2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid
PubChem CID71285522
Molecular FormulaC12H7ClN4O2
Molecular Weight274.67 g/mol
Exact Mass274.03
IUPAC Name6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)c3nc[nH]c3c2)ncn1
InChIInChI=1S/C12H7ClN4O2/c13-7-1-6(2-9-11(7)17-5-15-9)8-3-10(12(18)19)16-4-14-8/h1-5H,(H,15,17)(H,18,19)
InChIKeyYVEQACWEFQPLKG-UHFFFAOYSA-N
XLogP2.37
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid (CID 71285522) is 6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2cc(Cl)c3nc[nH]c3c2)ncn1.
What is the InChIKey of 6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid?
The InChIKey is YVEQACWEFQPLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O2/c13-7-1-6(2-9-11(7)17-5-15-9)8-3-10(12(18)19)16-4-14-8/h1-5H,(H,15,17)(H,18,19).
What are the key properties of 6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid?
6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid has a molecular weight of 274.67 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 71285522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).