[4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate

C29H30F3N3O4 — CID 91555096

IUPAC[4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate
SMILESCC1=C(C(=O)C(C)C)C(c2ccc(C#N)cc2)N(OC(=O)CC(C)(C)C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H30F3N3O4/c1-17(2)26(37)24-18(3)34(22-9-7-8-21(14-22)29(30,31)32)27(38)35(39-23(36)15-28(4,5)6)25(24)20-12-10-19(16-33)11-13-20/h7-14,17,25H,15H2,1-6H3
InChIKeyUBPITKCGGHNBJM-UHFFFAOYSA-N
MW541.57 g/mol
LogP6.95
Rot. Bonds6

About [4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate

[4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate (PubChem CID 91555096) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is [4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate
PubChem CID91555096
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Name[4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate
SMILESCC1=C(C(=O)C(C)C)C(c2ccc(C#N)cc2)N(OC(=O)CC(C)(C)C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H30F3N3O4/c1-17(2)26(37)24-18(3)34(22-9-7-8-21(14-22)29(30,31)32)27(38)35(39-23(36)15-28(4,5)6)25(24)20-12-10-19(16-33)11-13-20/h7-14,17,25H,15H2,1-6H3
InChIKeyUBPITKCGGHNBJM-UHFFFAOYSA-N
XLogP6.95
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(4-cyanophenyl)-3-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 68660058
(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-[(4R)-5-cyano-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
CID 68659775
4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 90955596
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
6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 71054326
2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
CID 59684871
4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid
CID 11421256
ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 162579575
prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 59411300
5-O-ethyl 3-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922405
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

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate?
The IUPAC name of [4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate (CID 91555096) is [4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate is CC1=C(C(=O)C(C)C)C(c2ccc(C#N)cc2)N(OC(=O)CC(C)(C)C)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate?
The InChIKey is UBPITKCGGHNBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-17(2)26(37)24-18(3)34(22-9-7-8-21(14-22)29(30,31)32)27(38)35(39-23(36)15-28(4,5)6)25(24)20-12-10-19(16-33)11-13-20/h7-14,17,25H,15H2,1-6H3.
What are the key properties of [4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate?
[4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate has a molecular weight of 541.57 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)-6-methyl-5-(2-methylpropanoyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 91555096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).