N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide

C24H22F2N5O4P — CID 89463570

About N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide

N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 89463570) has the molecular formula C24H22F2N5O4P and a molecular weight of 513.44 g/mol. Its IUPAC name is N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 89463570
• Molecular Formula: C24H22F2N5O4P
• Molecular Weight: 513.44 g/mol
• Exact Mass: 513.14
• IUPAC Name: N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide
• SMILES: CCOP(C)(=O)c1ccc(C(NC(=O)c2cnc(-n3cc(F)cn3)[nH]c2=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C24H22F2N5O4P/c1-3-35-36(2,34)19-10-6-16(7-11-19)21(15-4-8-17(25)9-5-15)29-22(32)20-13-27-24(30-23(20)33)31-14-18(26)12-28-31/h4-14,21H,3H2,1-2H3,(H,29,32)(H,27,30,33)
• InChIKey: YBXWAHRXPJESCH-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 89463570) is N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide is CCOP(C)(=O)c1ccc(C(NC(=O)c2cnc(-n3cc(F)cn3)[nH]c2=O)c2ccc(F)cc2)cc1.

What is the InChIKey of N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide?

The InChIKey is YBXWAHRXPJESCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N5O4P/c1-3-35-36(2,34)19-10-6-16(7-11-19)21(15-4-8-17(25)9-5-15)29-22(32)20-13-27-24(30-23(20)33)31-14-18(26)12-28-31/h4-14,21H,3H2,1-2H3,(H,29,32)(H,27,30,33).

What are the key properties of N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide?

N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 513.44 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 89463570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).