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

C24H22F2N5O4P — CID 89463570

IUPACN-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCOP(C)(=O)c1ccc(C(NC(=O)c2cnc(-n3cc(F)cn3)[nH]c2=O)c2ccc(F)cc2)cc1
InChIInChI=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)
InChIKeyYBXWAHRXPJESCH-UHFFFAOYSA-N
MW513.44 g/mol
LogP3.32
Rot. Bonds8

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 NameN-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID89463570
Molecular FormulaC24H22F2N5O4P
Molecular Weight513.44 g/mol
Exact Mass513.14
IUPAC NameN-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCOP(C)(=O)c1ccc(C(NC(=O)c2cnc(-n3cc(F)cn3)[nH]c2=O)c2ccc(F)cc2)cc1
InChIInChI=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)
InChIKeyYBXWAHRXPJESCH-UHFFFAOYSA-N
XLogP3.32
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).