4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile

C23H23F3N3O4P — CID 59684847

About 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile

4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile (PubChem CID 59684847) has the molecular formula C23H23F3N3O4P and a molecular weight of 493.42 g/mol. Its IUPAC name is 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
• PubChem CID: 59684847
• Molecular Formula: C23H23F3N3O4P
• Molecular Weight: 493.42 g/mol
• Exact Mass: 493.14
• IUPAC Name: 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
• SMILES: CCOP(=O)(OCC)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C#N)cc1
• InChI: InChI=1S/C23H23F3N3O4P/c1-4-32-34(31,33-5-2)21-15(3)29(19-8-6-7-18(13-19)23(24,25)26)22(30)28-20(21)17-11-9-16(14-27)10-12-17/h6-13,20H,4-5H2,1-3H3,(H,28,30)
• InChIKey: AXRWVFPKVQWZNN-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.42
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile?

The IUPAC name of 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile (CID 59684847) is 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile.

What is the SMILES notation for 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile?

The canonical SMILES for 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile is CCOP(=O)(OCC)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C#N)cc1.

What is the InChIKey of 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile?

The InChIKey is AXRWVFPKVQWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N3O4P/c1-4-32-34(31,33-5-2)21-15(3)29(19-8-6-7-18(13-19)23(24,25)26)22(30)28-20(21)17-11-9-16(14-27)10-12-17/h6-13,20H,4-5H2,1-3H3,(H,28,30).

What are the key properties of 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile?

4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile has a molecular weight of 493.42 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 59684847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).