4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate

C46H37BrF6N6O6 — CID 118693645

IUPAC4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate
SMILESCC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C1c1ccc(C#N)cc1Br.COC(=O)c1cc(C#N)ccc1C1C(C(C)=O)=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N1C
InChIInChI=1S/C24H20F3N3O4.C22H17BrF3N3O2/c1-13-20(14(2)31)21(18-9-8-15(12-28)10-19(18)22(32)34-4)29(3)23(33)30(13)17-7-5-6-16(11-17)24(25,26)27;1-12-19(13(2)30)20(17-8-7-14(11-27)9-18(17)23)28(3)21(31)29(12)16-6-4-5-15(10-16)22(24,25)26/h5-11,21H,1-4H3;4-10,20H,1-3H3
InChIKeyYEFKLBTZMXJSBL-UHFFFAOYSA-N
MW963.73 g/mol
LogP10.66
Rot. Bonds7

About 4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate

4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate (PubChem CID 118693645) has the molecular formula C46H37BrF6N6O6 and a molecular weight of 963.73 g/mol. Its IUPAC name is 4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate.

Molecular Properties

Compound Name4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate
PubChem CID118693645
Molecular FormulaC46H37BrF6N6O6
Molecular Weight963.73 g/mol
Exact Mass962.19
IUPAC Name4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate
SMILESCC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C1c1ccc(C#N)cc1Br.COC(=O)c1cc(C#N)ccc1C1C(C(C)=O)=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N1C
InChIInChI=1S/C24H20F3N3O4.C22H17BrF3N3O2/c1-13-20(14(2)31)21(18-9-8-15(12-28)10-19(18)22(32)34-4)29(3)23(33)30(13)17-7-5-6-16(11-17)24(25,26)27;1-12-19(13(2)30)20(17-8-7-14(11-27)9-18(17)23)28(3)21(31)29(12)16-6-4-5-15(10-16)22(24,25)26/h5-11,21H,1-4H3;4-10,20H,1-3H3
InChIKeyYEFKLBTZMXJSBL-UHFFFAOYSA-N
XLogP10.66
TPSA155.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.73
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate with MolForge

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Related Compounds

ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 118691691
methyl 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzoate
CID 118694067
methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate
CID 162612196
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide
CID 122549152
3-bromo-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile
CID 118694070
(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 67477444
5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide
CID 77182024
5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide
CID 66734869
methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 118556336
1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid
CID 174628296
methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 118556274
methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217293

Frequently Asked Questions

What is the IUPAC name of 4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate?
The IUPAC name of 4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate (CID 118693645) is 4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate.
What is the SMILES notation for 4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate?
The canonical SMILES for 4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate is CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C1c1ccc(C#N)cc1Br.COC(=O)c1cc(C#N)ccc1C1C(C(C)=O)=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N1C.
What is the InChIKey of 4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate?
The InChIKey is YEFKLBTZMXJSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4.C22H17BrF3N3O2/c1-13-20(14(2)31)21(18-9-8-15(12-28)10-19(18)22(32)34-4)29(3)23(33)30(13)17-7-5-6-16(11-17)24(25,26)27;1-12-19(13(2)30)20(17-8-7-14(11-27)9-18(17)23)28(3)21(31)29(12)16-6-4-5-15(10-16)22(24,25)26/h5-11,21H,1-4H3;4-10,20H,1-3H3.
What are the key properties of 4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate?
4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate has a molecular weight of 963.73 g/mol, XLogP of 10.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate is sourced from PubChem (CID 118693645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).