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

C29H27N3O5 — CID 91460347

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

(3-cyanophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91460347) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (3-cyanophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 91460347
• Molecular Formula: C29H27N3O5
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.20
• IUPAC Name: (3-cyanophenyl)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(C#N)c2)cc1
• InChI: InChI=1S/C29H27N3O5/c1-35-23-12-9-19(10-13-23)11-14-25-26(28(33)37-18-21-6-3-5-20(15-21)17-30)27(32-29(34)31-25)22-7-4-8-24(16-22)36-2/h3-10,12-13,15-16,26-27H,11,14,18H2,1-2H3,(H,32,34)
• InChIKey: XOAAAECIFDVUGY-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 110.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3-cyanophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91460347) is (3-cyanophenyl)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-cyanophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for (3-cyanophenyl)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(C#N)c2)cc1.

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

The InChIKey is XOAAAECIFDVUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-35-23-12-9-19(10-13-23)11-14-25-26(28(33)37-18-21-6-3-5-20(15-21)17-30)27(32-29(34)31-25)22-7-4-8-24(16-22)36-2/h3-10,12-13,15-16,26-27H,11,14,18H2,1-2H3,(H,32,34).

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

(3-cyanophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-cyanophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91460347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).