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

C27H20N4O4 — CID 91545939

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

(3-cyanophenyl)methyl 4-[(2-cyanophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91545939) has the molecular formula C27H20N4O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-[(2-cyanophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (3-cyanophenyl)methyl 4-[(2-cyanophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 91545939
• Molecular Formula: C27H20N4O4
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.15
• IUPAC Name: (3-cyanophenyl)methyl 4-[(2-cyanophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: N#Cc1cccc(COC(=O)C2C(COc3ccccc3C#N)=NC(=O)NC2c2ccccc2)c1
• InChI: InChI=1S/C27H20N4O4/c28-14-18-7-6-8-19(13-18)16-35-26(32)24-22(17-34-23-12-5-4-11-21(23)15-29)30-27(33)31-25(24)20-9-2-1-3-10-20/h1-13,24-25H,16-17H2,(H,31,33)
• InChIKey: WOTNSOWGDSZBCS-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 124.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3-cyanophenyl)methyl 4-[(2-cyanophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91545939) is (3-cyanophenyl)methyl 4-[(2-cyanophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for (3-cyanophenyl)methyl 4-[(2-cyanophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate is N#Cc1cccc(COC(=O)C2C(COc3ccccc3C#N)=NC(=O)NC2c2ccccc2)c1.

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

The InChIKey is WOTNSOWGDSZBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4/c28-14-18-7-6-8-19(13-18)16-35-26(32)24-22(17-34-23-12-5-4-11-21(23)15-29)30-27(33)31-25(24)20-9-2-1-3-10-20/h1-13,24-25H,16-17H2,(H,31,33).

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

(3-cyanophenyl)methyl 4-[(2-cyanophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 464.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-cyanophenyl)methyl 4-[(2-cyanophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91545939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).