2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid

C25H19F3N4O4 — CID 143095590

IUPAC2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCC1=C(C#N)C(c2ccc(C)cc2)N(Cc2nc(C(=O)O)co2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19F3N4O4/c1-14-6-8-16(9-7-14)22-19(11-29)15(2)32(18-5-3-4-17(10-18)25(26,27)28)24(35)31(22)12-21-30-20(13-36-21)23(33)34/h3-10,13,22H,12H2,1-2H3,(H,33,34)
InChIKeyQAVXLTWRMAQXRF-UHFFFAOYSA-N
MW496.45 g/mol
LogP5.68
Rot. Bonds5

About 2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid

2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 143095590) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID143095590
Molecular FormulaC25H19F3N4O4
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Name2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCC1=C(C#N)C(c2ccc(C)cc2)N(Cc2nc(C(=O)O)co2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19F3N4O4/c1-14-6-8-16(9-7-14)22-19(11-29)15(2)32(18-5-3-4-17(10-18)25(26,27)28)24(35)31(22)12-21-30-20(13-36-21)23(33)34/h3-10,13,22H,12H2,1-2H3,(H,33,34)
InChIKeyQAVXLTWRMAQXRF-UHFFFAOYSA-N
XLogP5.68
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(4R)-5-cyano-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
CID 68659775
(4S)-4-(4-cyanophenyl)-3-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 68660058
4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid
CID 11421256
5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one
CID 70334875
3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 59411350
(4R)-4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 59145668
2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
CID 59684871
2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid
CID 59411351
ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 162579575
(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 118586356
2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide
CID 59411265
(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 67477444

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 143095590) is 2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid is CC1=C(C#N)C(c2ccc(C)cc2)N(Cc2nc(C(=O)O)co2)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is QAVXLTWRMAQXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c1-14-6-8-16(9-7-14)22-19(11-29)15(2)32(18-5-3-4-17(10-18)25(26,27)28)24(35)31(22)12-21-30-20(13-36-21)23(33)34/h3-10,13,22H,12H2,1-2H3,(H,33,34).
What are the key properties of 2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 496.45 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-6-methyl-4-(4-methylphenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 143095590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).