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

C19H17BrF3N3O — CID 25123158

IUPAC4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1Br
InChIInChI=1S/C19H17BrF3N3O/c1-11-16(20)18(27)26(15-8-2-12(10-24)3-9-15)17(25-11)13-4-6-14(7-5-13)19(21,22)23/h2-3,8-9,13-14H,4-7H2,1H3
InChIKeyRCGONZJLNLMJFH-UHFFFAOYSA-N
MW440.26 g/mol
LogP5.01
Rot. Bonds2

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

4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (PubChem CID 25123158) has the molecular formula C19H17BrF3N3O and a molecular weight of 440.26 g/mol. Its IUPAC name is 4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
PubChem CID25123158
Molecular FormulaC19H17BrF3N3O
Molecular Weight440.26 g/mol
Exact Mass439.05
IUPAC Name4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1Br
InChIInChI=1S/C19H17BrF3N3O/c1-11-16(20)18(27)26(15-8-2-12(10-24)3-9-15)17(25-11)13-4-6-14(7-5-13)19(21,22)23/h2-3,8-9,13-14H,4-7H2,1H3
InChIKeyRCGONZJLNLMJFH-UHFFFAOYSA-N
XLogP5.01
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.26
LogP ≤ 55.01
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
2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 90879625
5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile
CID 25125828
5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile
CID 69095749
3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
CID 25069191
6-amino-3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 69176196
4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile
CID 71045454
tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate
CID 71045441
4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
CID 59777567
3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid
CID 87723404
4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile
CID 172563725

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (CID 25123158) is 4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is Cc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1Br.
What is the InChIKey of 4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The InChIKey is RCGONZJLNLMJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3O/c1-11-16(20)18(27)26(15-8-2-12(10-24)3-9-15)17(25-11)13-4-6-14(7-5-13)19(21,22)23/h2-3,8-9,13-14H,4-7H2,1H3.
What are the key properties of 4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile has a molecular weight of 440.26 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 25123158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).