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

C19H18F3N3O — CID 25127780

IUPAC4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCc1cc(=O)n(-c2ccc(C#N)cc2)c(C2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C19H18F3N3O/c1-12-10-17(26)25(16-8-2-13(11-23)3-9-16)18(24-12)14-4-6-15(7-5-14)19(20,21)22/h2-3,8-10,14-15H,4-7H2,1H3
InChIKeyIGLQAVWIKMLMIG-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.25
Rot. Bonds2

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

4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (PubChem CID 25127780) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
PubChem CID25127780
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCc1cc(=O)n(-c2ccc(C#N)cc2)c(C2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C19H18F3N3O/c1-12-10-17(26)25(16-8-2-13(11-23)3-9-16)18(24-12)14-4-6-15(7-5-14)19(20,21)22/h2-3,8-10,14-15H,4-7H2,1H3
InChIKeyIGLQAVWIKMLMIG-UHFFFAOYSA-N
XLogP4.25
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (CID 25127780) is 4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is Cc1cc(=O)n(-c2ccc(C#N)cc2)c(C2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of 4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The InChIKey is IGLQAVWIKMLMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-12-10-17(26)25(16-8-2-13(11-23)3-9-16)18(24-12)14-4-6-15(7-5-14)19(20,21)22/h2-3,8-10,14-15H,4-7H2,1H3.
What are the key properties of 4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile has a molecular weight of 361.37 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 25127780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).