1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile

C19H17ClF3N3O — CID 25123156

IUPAC1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c(=O)c1C#N
InChIInChI=1S/C19H17ClF3N3O/c1-11-16(10-24)18(27)26(15-8-6-14(20)7-9-15)17(25-11)12-2-4-13(5-3-12)19(21,22)23/h6-9,12-13H,2-5H2,1H3
InChIKeyQSFIZZQIOMAINI-UHFFFAOYSA-N
MW395.81 g/mol
LogP4.90
Rot. Bonds2

About 1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile

1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile (PubChem CID 25123156) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile
PubChem CID25123156
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC Name1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c(=O)c1C#N
InChIInChI=1S/C19H17ClF3N3O/c1-11-16(10-24)18(27)26(15-8-6-14(20)7-9-15)17(25-11)12-2-4-13(5-3-12)19(21,22)23/h6-9,12-13H,2-5H2,1H3
InChIKeyQSFIZZQIOMAINI-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile (CID 25123156) is 1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile is Cc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c(=O)c1C#N.
What is the InChIKey of 1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile?
The InChIKey is QSFIZZQIOMAINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c1-11-16(10-24)18(27)26(15-8-6-14(20)7-9-15)17(25-11)12-2-4-13(5-3-12)19(21,22)23/h6-9,12-13H,2-5H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile?
1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile 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 1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25123156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).