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

C27H25ClN2O4 — CID 91208137

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

benzyl 6-(4-chlorophenyl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91208137) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is benzyl 6-(4-chlorophenyl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-(4-chlorophenyl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 91208137
• Molecular Formula: C27H25ClN2O4
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.15
• IUPAC Name: benzyl 6-(4-chlorophenyl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1cccc(CCC2=NC(=O)NC(c3ccc(Cl)cc3)C2C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C27H25ClN2O4/c1-33-22-9-5-8-18(16-22)10-15-23-24(26(31)34-17-19-6-3-2-4-7-19)25(30-27(32)29-23)20-11-13-21(28)14-12-20/h2-9,11-14,16,24-25H,10,15,17H2,1H3,(H,30,32)
• InChIKey: XIVQCPADSCUBIE-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of benzyl 6-(4-chlorophenyl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91208137) is benzyl 6-(4-chlorophenyl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for benzyl 6-(4-chlorophenyl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(CCC2=NC(=O)NC(c3ccc(Cl)cc3)C2C(=O)OCc2ccccc2)c1.

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

The InChIKey is XIVQCPADSCUBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-33-22-9-5-8-18(16-22)10-15-23-24(26(31)34-17-19-6-3-2-4-7-19)25(30-27(32)29-23)20-11-13-21(28)14-12-20/h2-9,11-14,16,24-25H,10,15,17H2,1H3,(H,30,32).

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

benzyl 6-(4-chlorophenyl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 476.96 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-(4-chlorophenyl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91208137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).