3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid

C14H12N4O2 — CID 116834074

IUPAC3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid
SMILESO=C(O)CC(c1ccc2nc[nH]c2c1)c1ncccn1
InChIInChI=1S/C14H12N4O2/c19-13(20)7-10(14-15-4-1-5-16-14)9-2-3-11-12(6-9)18-8-17-11/h1-6,8,10H,7H2,(H,17,18)(H,19,20)
InChIKeyJQBPBPJOWGEVEA-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.96
Rot. Bonds4

About 3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid

3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid (PubChem CID 116834074) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid
PubChem CID116834074
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid
SMILESO=C(O)CC(c1ccc2nc[nH]c2c1)c1ncccn1
InChIInChI=1S/C14H12N4O2/c19-13(20)7-10(14-15-4-1-5-16-14)9-2-3-11-12(6-9)18-8-17-11/h1-6,8,10H,7H2,(H,17,18)(H,19,20)
InChIKeyJQBPBPJOWGEVEA-UHFFFAOYSA-N
XLogP1.96
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 116834105
2-(3H-benzimidazol-5-yl)-2-chloroacetic acid
CID 83533661
1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one
CID 22163885
2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid
CID 174481598
[2-(3H-benzimidazol-5-yl)-2-phenylethyl] formate
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methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate
CID 116910225
2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 70374087
(2S)-2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 96741805
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
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6-pentan-3-yl-1H-benzimidazole
CID 134401277
N-[3H-benzimidazol-5-yl(phenyl)methyl]-4-phenylbutanamide
CID 78876519

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid (CID 116834074) is 3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid is O=C(O)CC(c1ccc2nc[nH]c2c1)c1ncccn1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid?
The InChIKey is JQBPBPJOWGEVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-13(20)7-10(14-15-4-1-5-16-14)9-2-3-11-12(6-9)18-8-17-11/h1-6,8,10H,7H2,(H,17,18)(H,19,20).
What are the key properties of 3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid?
3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid is sourced from PubChem (CID 116834074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).