3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one

C19H21ClF3N3O — CID 25126159

IUPAC3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
SMILESCNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c(=O)c1C
InChIInChI=1S/C19H21ClF3N3O/c1-11-16(24-2)25-17(12-3-5-13(6-4-12)19(21,22)23)26(18(11)27)15-9-7-14(20)8-10-15/h7-10,12-13,24H,3-6H2,1-2H3
InChIKeyMGTAHRBCDFDESE-UHFFFAOYSA-N
MW399.84 g/mol
LogP5.07
Rot. Bonds3

About 3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one

3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one (PubChem CID 25126159) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
PubChem CID25126159
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
SMILESCNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c(=O)c1C
InChIInChI=1S/C19H21ClF3N3O/c1-11-16(24-2)25-17(12-3-5-13(6-4-12)19(21,22)23)26(18(11)27)15-9-7-14(20)8-10-15/h7-10,12-13,24H,3-6H2,1-2H3
InChIKeyMGTAHRBCDFDESE-UHFFFAOYSA-N
XLogP5.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one (CID 25126159) is 3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one is CNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c(=O)c1C.
What is the InChIKey of 3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
The InChIKey is MGTAHRBCDFDESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c1-11-16(24-2)25-17(12-3-5-13(6-4-12)19(21,22)23)26(18(11)27)15-9-7-14(20)8-10-15/h7-10,12-13,24H,3-6H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one has a molecular weight of 399.84 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one is sourced from PubChem (CID 25126159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).