2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide

C17H19F3N3O4P — CID 135960649

IUPAC2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide
SMILESCP(C)(=O)CCc1nc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(O)c(=O)[nH]1
InChIInChI=1S/C17H19F3N3O4P/c1-28(2,27)8-7-12-22-13(14(24)16(26)23-12)15(25)21-9-10-3-5-11(6-4-10)17(18,19)20/h3-6,24H,7-9H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyZSAOGLOKZXBRKG-UHFFFAOYSA-N
MW417.32 g/mol
LogP2.59
Rot. Bonds6

About 2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide

2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide (PubChem CID 135960649) has the molecular formula C17H19F3N3O4P and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide
PubChem CID135960649
Molecular FormulaC17H19F3N3O4P
Molecular Weight417.32 g/mol
Exact Mass417.11
IUPAC Name2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide
SMILESCP(C)(=O)CCc1nc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(O)c(=O)[nH]1
InChIInChI=1S/C17H19F3N3O4P/c1-28(2,27)8-7-12-22-13(14(24)16(26)23-12)15(25)21-9-10-3-5-11(6-4-10)17(18,19)20/h3-6,24H,7-9H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyZSAOGLOKZXBRKG-UHFFFAOYSA-N
XLogP2.59
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601685
2-[2-(diethylamino)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598635
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598712
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602038
N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide
CID 135971614
2-(2-amino-1-methoxypropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598620
2-[1-(dimethylamino)cyclopropyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135446250
7-hydroxy-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-thieno[3,2-b]pyridine-6-carboxamide
CID 54733602
3-hydroxy-1-methyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 71548055
2-benzyl-N-[(3-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601654
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
5-hydroxy-N-[(4-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601762

Frequently Asked Questions

What is the IUPAC name of 2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide (CID 135960649) is 2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide is CP(C)(=O)CCc1nc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(O)c(=O)[nH]1.
What is the InChIKey of 2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is ZSAOGLOKZXBRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N3O4P/c1-28(2,27)8-7-12-22-13(14(24)16(26)23-12)15(25)21-9-10-3-5-11(6-4-10)17(18,19)20/h3-6,24H,7-9H2,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of 2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide?
2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 417.32 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dimethylphosphorylethyl)-5-hydroxy-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135960649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).