3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride

C18H20Cl2F3N3O — CID 69204384

IUPAC3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride
SMILESCNc1cc(=O)n(-c2ccc(Cl)cc2)c(C2CCC(C(F)(F)F)CC2)n1.Cl
InChIInChI=1S/C18H19ClF3N3O.ClH/c1-23-15-10-16(26)25(14-8-6-13(19)7-9-14)17(24-15)11-2-4-12(5-3-11)18(20,21)22;/h6-12,23H,2-5H2,1H3;1H
InChIKeyRFEICOYZNRGCKB-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.19
Rot. Bonds3

About 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride

3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride (PubChem CID 69204384) has the molecular formula C18H20Cl2F3N3O and a molecular weight of 422.28 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride
PubChem CID69204384
Molecular FormulaC18H20Cl2F3N3O
Molecular Weight422.28 g/mol
Exact Mass421.09
IUPAC Name3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride
SMILESCNc1cc(=O)n(-c2ccc(Cl)cc2)c(C2CCC(C(F)(F)F)CC2)n1.Cl
InChIInChI=1S/C18H19ClF3N3O.ClH/c1-23-15-10-16(26)25(14-8-6-13(19)7-9-14)17(24-15)11-2-4-12(5-3-11)18(20,21)22;/h6-12,23H,2-5H2,1H3;1H
InChIKeyRFEICOYZNRGCKB-UHFFFAOYSA-N
XLogP5.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride (CID 69204384) is 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride is CNc1cc(=O)n(-c2ccc(Cl)cc2)c(C2CCC(C(F)(F)F)CC2)n1.Cl.
What is the InChIKey of 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride?
The InChIKey is RFEICOYZNRGCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O.ClH/c1-23-15-10-16(26)25(14-8-6-13(19)7-9-14)17(24-15)11-2-4-12(5-3-11)18(20,21)22;/h6-12,23H,2-5H2,1H3;1H.
What are the key properties of 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride?
3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride has a molecular weight of 422.28 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 69204384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).