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

C18H18Cl2F3N3O — CID 25126161

IUPAC5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
SMILESCNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c(=O)c1Cl
InChIInChI=1S/C18H18Cl2F3N3O/c1-24-15-14(20)17(27)26(13-8-6-12(19)7-9-13)16(25-15)10-2-4-11(5-3-10)18(21,22)23/h6-11,24H,2-5H2,1H3
InChIKeyKSMWBVLFNOAECF-UHFFFAOYSA-N
MW420.26 g/mol
LogP5.42
Rot. Bonds3

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

5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one (PubChem CID 25126161) has the molecular formula C18H18Cl2F3N3O and a molecular weight of 420.26 g/mol. Its IUPAC name is 5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
PubChem CID25126161
Molecular FormulaC18H18Cl2F3N3O
Molecular Weight420.26 g/mol
Exact Mass419.08
IUPAC Name5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
SMILESCNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c(=O)c1Cl
InChIInChI=1S/C18H18Cl2F3N3O/c1-24-15-14(20)17(27)26(13-8-6-12(19)7-9-13)16(25-15)10-2-4-11(5-3-10)18(21,22)23/h6-11,24H,2-5H2,1H3
InChIKeyKSMWBVLFNOAECF-UHFFFAOYSA-N
XLogP5.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.26
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
The IUPAC name of 5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one (CID 25126161) is 5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one.
What is the SMILES notation for 5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
The canonical SMILES for 5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one is CNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c(=O)c1Cl.
What is the InChIKey of 5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
The InChIKey is KSMWBVLFNOAECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F3N3O/c1-24-15-14(20)17(27)26(13-8-6-12(19)7-9-13)16(25-15)10-2-4-11(5-3-10)18(21,22)23/h6-11,24H,2-5H2,1H3.
What are the key properties of 5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one?
5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one has a molecular weight of 420.26 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one is sourced from PubChem (CID 25126161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).