4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide

C17H12ClN3O — CID 27126517

IUPAC4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H12ClN3O/c18-14-7-5-11(6-8-14)15-9-10-20-17(21-15)13-3-1-12(2-4-13)16(19)22/h1-10H,(H2,19,22)
InChIKeyVIBQDBGTAFQWTA-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.56
Rot. Bonds3

About 4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide

4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide (PubChem CID 27126517) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide
PubChem CID27126517
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H12ClN3O/c18-14-7-5-11(6-8-14)15-9-10-20-17(21-15)13-3-1-12(2-4-13)16(19)22/h1-10H,(H2,19,22)
InChIKeyVIBQDBGTAFQWTA-UHFFFAOYSA-N
XLogP3.56
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide?
The IUPAC name of 4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide (CID 27126517) is 4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide is NC(=O)c1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide?
The InChIKey is VIBQDBGTAFQWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c18-14-7-5-11(6-8-14)15-9-10-20-17(21-15)13-3-1-12(2-4-13)16(19)22/h1-10H,(H2,19,22).
What are the key properties of 4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide?
4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide has a molecular weight of 309.76 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)pyrimidin-2-yl]benzamide is sourced from PubChem (CID 27126517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).