2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide

C20H12Cl2N4O2 — CID 12004844

IUPAC2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
SMILESO=C(Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)c1cccnc1Cl
InChIInChI=1S/C20H12Cl2N4O2/c21-13-9-7-12(8-10-13)18-24-16-6-2-1-4-14(16)20(28)26(18)25-19(27)15-5-3-11-23-17(15)22/h1-11H,(H,25,27)
InChIKeyBXALYWDAWJMLPH-UHFFFAOYSA-N
MW411.25 g/mol
LogP4.15
Rot. Bonds3

About 2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide

2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide (PubChem CID 12004844) has the molecular formula C20H12Cl2N4O2 and a molecular weight of 411.25 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
PubChem CID12004844
Molecular FormulaC20H12Cl2N4O2
Molecular Weight411.25 g/mol
Exact Mass410.03
IUPAC Name2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
SMILESO=C(Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)c1cccnc1Cl
InChIInChI=1S/C20H12Cl2N4O2/c21-13-9-7-12(8-10-13)18-24-16-6-2-1-4-14(16)20(28)26(18)25-19(27)15-5-3-11-23-17(15)22/h1-11H,(H,25,27)
InChIKeyBXALYWDAWJMLPH-UHFFFAOYSA-N
XLogP4.15
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide (CID 12004844) is 2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide is O=C(Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
The InChIKey is BXALYWDAWJMLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4O2/c21-13-9-7-12(8-10-13)18-24-16-6-2-1-4-14(16)20(28)26(18)25-19(27)15-5-3-11-23-17(15)22/h1-11H,(H,25,27).
What are the key properties of 2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide has a molecular weight of 411.25 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 12004844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).