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

C18H19ClF3N3O — CID 25126493

IUPAC3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
SMILESCNc1cc(=O)n(-c2ccc(Cl)cc2)c(C2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C18H19ClF3N3O/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
InChIKeyYNHGAUKGLKGLNU-UHFFFAOYSA-N
MW385.82 g/mol
LogP4.76
Rot. Bonds3

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

3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one (PubChem CID 25126493) has the molecular formula C18H19ClF3N3O and a molecular weight of 385.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
PubChem CID25126493
Molecular FormulaC18H19ClF3N3O
Molecular Weight385.82 g/mol
Exact Mass385.12
IUPAC Name3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
SMILESCNc1cc(=O)n(-c2ccc(Cl)cc2)c(C2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C18H19ClF3N3O/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
InChIKeyYNHGAUKGLKGLNU-UHFFFAOYSA-N
XLogP4.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one (CID 25126493) is 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one is CNc1cc(=O)n(-c2ccc(Cl)cc2)c(C2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
The InChIKey is YNHGAUKGLKGLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O/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.
What are the key properties of 3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one has a molecular weight of 385.82 g/mol, XLogP of 4.76, 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 is sourced from PubChem (CID 25126493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).