5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one

C30H27F3N2O3 — CID 70334875

IUPAC5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(Cc2cccc(C(C)=O)c2)C1c1ccc(C)cc1
InChIInChI=1S/C30H27F3N2O3/c1-18-11-13-23(14-12-18)28-27(21(4)37)19(2)35(26-10-6-9-25(16-26)30(31,32)33)29(38)34(28)17-22-7-5-8-24(15-22)20(3)36/h5-16,28H,17H2,1-4H3
InChIKeyRYKCJAPPCMKJIM-UHFFFAOYSA-N
MW520.55 g/mol
LogP7.26
Rot. Bonds6

About 5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one

5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one (PubChem CID 70334875) has the molecular formula C30H27F3N2O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one
PubChem CID70334875
Molecular FormulaC30H27F3N2O3
Molecular Weight520.55 g/mol
Exact Mass520.20
IUPAC Name5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(Cc2cccc(C(C)=O)c2)C1c1ccc(C)cc1
InChIInChI=1S/C30H27F3N2O3/c1-18-11-13-23(14-12-18)28-27(21(4)37)19(2)35(26-10-6-9-25(16-26)30(31,32)33)29(38)34(28)17-22-7-5-8-24(15-22)20(3)36/h5-16,28H,17H2,1-4H3
InChIKeyRYKCJAPPCMKJIM-UHFFFAOYSA-N
XLogP7.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid
CID 11421256
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
(4S)-4-(4-cyanophenyl)-3-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 68660058
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
2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide
CID 59411265
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
ethenyl 3-(2-aminoethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 162579575
2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
CID 59684871
(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
ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 58266286
ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 11665296

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one (CID 70334875) is 5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one is CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(Cc2cccc(C(C)=O)c2)C1c1ccc(C)cc1.
What is the InChIKey of 5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one?
The InChIKey is RYKCJAPPCMKJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O3/c1-18-11-13-23(14-12-18)28-27(21(4)37)19(2)35(26-10-6-9-25(16-26)30(31,32)33)29(38)34(28)17-22-7-5-8-24(15-22)20(3)36/h5-16,28H,17H2,1-4H3.
What are the key properties of 5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one?
5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one has a molecular weight of 520.55 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[(3-acetylphenyl)methyl]-6-methyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-2-one is sourced from PubChem (CID 70334875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).