2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid

C16H11N5O2 — CID 46986042

IUPAC2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccn3-c3ncccn3)[nH]c2c1
InChIInChI=1S/C16H11N5O2/c22-15(23)10-4-5-11-12(9-10)20-14(19-11)13-3-1-8-21(13)16-17-6-2-7-18-16/h1-9H,(H,19,20)(H,22,23)
InChIKeySPCVWLRDTXEMMZ-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.51
Rot. Bonds3

About 2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid

2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 46986042) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid
PubChem CID46986042
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccn3-c3ncccn3)[nH]c2c1
InChIInChI=1S/C16H11N5O2/c22-15(23)10-4-5-11-12(9-10)20-14(19-11)13-3-1-8-21(13)16-17-6-2-7-18-16/h1-9H,(H,19,20)(H,22,23)
InChIKeySPCVWLRDTXEMMZ-UHFFFAOYSA-N
XLogP2.51
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid (CID 46986042) is 2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3cccn3-c3ncccn3)[nH]c2c1.
What is the InChIKey of 2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is SPCVWLRDTXEMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c22-15(23)10-4-5-11-12(9-10)20-14(19-11)13-3-1-8-21(13)16-17-6-2-7-18-16/h1-9H,(H,19,20)(H,22,23).
What are the key properties of 2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid?
2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrimidin-2-ylpyrrol-2-yl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 46986042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).