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

C28H27ClN2O5 — CID 90950828

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

(3-chlorophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90950828) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 90950828
• Molecular Formula: C28H27ClN2O5
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.16
• IUPAC Name: (3-chlorophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1ccc(CCC2=NC(=O)NC(c3cccc(OC)c3)C2C(=O)OCc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C28H27ClN2O5/c1-34-22-12-9-18(10-13-22)11-14-24-25(27(32)36-17-19-5-3-7-21(29)15-19)26(31-28(33)30-24)20-6-4-8-23(16-20)35-2/h3-10,12-13,15-16,25-26H,11,14,17H2,1-2H3,(H,31,33)
• InChIKey: JFBNUIKNMJYHTO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3-chlorophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90950828) is (3-chlorophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for (3-chlorophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(CCC2=NC(=O)NC(c3cccc(OC)c3)C2C(=O)OCc2cccc(Cl)c2)cc1.

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

The InChIKey is JFBNUIKNMJYHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O5/c1-34-22-12-9-18(10-13-22)11-14-24-25(27(32)36-17-19-5-3-7-21(29)15-19)26(31-28(33)30-24)20-6-4-8-23(16-20)35-2/h3-10,12-13,15-16,25-26H,11,14,17H2,1-2H3,(H,31,33).

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

(3-chlorophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 506.99 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90950828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).