2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile

C19H17ClF3N3O — CID 90879625

IUPAC2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccccc2C#N)c(=O)c1Cl
InChIInChI=1S/C19H17ClF3N3O/c1-11-16(20)18(27)26(15-5-3-2-4-13(15)10-24)17(25-11)12-6-8-14(9-7-12)19(21,22)23/h2-5,12,14H,6-9H2,1H3
InChIKeyMYKBPHWCDOAWSY-UHFFFAOYSA-N
MW395.81 g/mol
LogP4.90
Rot. Bonds2

About 2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile

2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (PubChem CID 90879625) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is 2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
PubChem CID90879625
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC Name2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccccc2C#N)c(=O)c1Cl
InChIInChI=1S/C19H17ClF3N3O/c1-11-16(20)18(27)26(15-5-3-2-4-13(15)10-24)17(25-11)12-6-8-14(9-7-12)19(21,22)23/h2-5,12,14H,6-9H2,1H3
InChIKeyMYKBPHWCDOAWSY-UHFFFAOYSA-N
XLogP4.90
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123477
1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 25123156
4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123158
2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 60677832
3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
CID 25069191
5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile
CID 69095749
6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 25069138
2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile
CID 68792997
3-(4-amino-7-cyclopropyl-2-oxopyrido[2,3-d]pyrimidin-1-yl)-2-chlorobenzonitrile
CID 162523824
2-[2-[2-cyclopropyl-4-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzimidazol-1-yl]phenyl]benzonitrile
CID 67880803
2-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 55265767
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The IUPAC name of 2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (CID 90879625) is 2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is Cc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccccc2C#N)c(=O)c1Cl.
What is the InChIKey of 2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The InChIKey is MYKBPHWCDOAWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c1-11-16(20)18(27)26(15-5-3-2-4-13(15)10-24)17(25-11)12-6-8-14(9-7-12)19(21,22)23/h2-5,12,14H,6-9H2,1H3.
What are the key properties of 2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile has a molecular weight of 395.81 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 90879625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).