benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H23ClN2O3 — CID 68850057

About benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68850057) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 68850057
• Molecular Formula: C26H23ClN2O3
• Molecular Weight: 446.93 g/mol
• Exact Mass: 446.14
• IUPAC Name: benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: O=C1NC(CCc2ccccc2Cl)=C(C(=O)OCc2ccccc2)C(c2ccccc2)N1
• InChI: InChI=1S/C26H23ClN2O3/c27-21-14-8-7-11-19(21)15-16-22-23(25(30)32-17-18-9-3-1-4-10-18)24(29-26(31)28-22)20-12-5-2-6-13-20/h1-14,24H,15-17H2,(H2,28,29,31)
• InChIKey: YYQOICIDXBSZFP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.93
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68850057) is benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is O=C1NC(CCc2ccccc2Cl)=C(C(=O)OCc2ccccc2)C(c2ccccc2)N1.

What is the InChIKey of benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is YYQOICIDXBSZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c27-21-14-8-7-11-19(21)15-16-22-23(25(30)32-17-18-9-3-1-4-10-18)24(29-26(31)28-22)20-12-5-2-6-13-20/h1-14,24H,15-17H2,(H2,28,29,31).

What are the key properties of benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 446.93 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68850057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).