2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide

C16H13ClN4O — CID 66571317

IUPAC2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccncn2)cc1C(N)=O
InChIInChI=1S/C16H13ClN4O/c1-9-2-3-10(17)6-11(9)15-12(16(18)22)7-14(21-15)13-4-5-19-8-20-13/h2-8,21H,1H3,(H2,18,22)
InChIKeyAOUBZGNTXINLBC-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.20
Rot. Bonds3

About 2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide

2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide (PubChem CID 66571317) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide
PubChem CID66571317
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccncn2)cc1C(N)=O
InChIInChI=1S/C16H13ClN4O/c1-9-2-3-10(17)6-11(9)15-12(16(18)22)7-14(21-15)13-4-5-19-8-20-13/h2-8,21H,1H3,(H2,18,22)
InChIKeyAOUBZGNTXINLBC-UHFFFAOYSA-N
XLogP3.20
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide (CID 66571317) is 2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2ccncn2)cc1C(N)=O.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide?
The InChIKey is AOUBZGNTXINLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-9-2-3-10(17)6-11(9)15-12(16(18)22)7-14(21-15)13-4-5-19-8-20-13/h2-8,21H,1H3,(H2,18,22).
What are the key properties of 2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide?
2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide has a molecular weight of 312.76 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-5-pyrimidin-4-yl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66571317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).