benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C27H25ClN2O4 — CID 71768429

About benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 71768429) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 71768429
• Molecular Formula: C27H25ClN2O4
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.15
• IUPAC Name: benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COc1ccc(CN2C(=O)NC(c3ccc(Cl)cc3)C(C(=O)OCc3ccccc3)=C2C)cc1
• InChI: InChI=1S/C27H25ClN2O4/c1-18-24(26(31)34-17-20-6-4-3-5-7-20)25(21-10-12-22(28)13-11-21)29-27(32)30(18)16-19-8-14-23(33-2)15-9-19/h3-15,25H,16-17H2,1-2H3,(H,29,32)
• InChIKey: RJFXNIMDUWFOQQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 71768429) is benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COc1ccc(CN2C(=O)NC(c3ccc(Cl)cc3)C(C(=O)OCc3ccccc3)=C2C)cc1.

What is the InChIKey of benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is RJFXNIMDUWFOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-18-24(26(31)34-17-20-6-4-3-5-7-20)25(21-10-12-22(28)13-11-21)29-27(32)30(18)16-19-8-14-23(33-2)15-9-19/h3-15,25H,16-17H2,1-2H3,(H,29,32).

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

benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 476.96 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 71768429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).