3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one

C20H17ClF3N3O — CID 25069191

IUPAC3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2ncccc2nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF3N3O/c21-14-7-9-15(10-8-14)27-18(12-3-5-13(6-4-12)20(22,23)24)26-16-2-1-11-25-17(16)19(27)28/h1-2,7-13H,3-6H2
InChIKeyDEASAZHBQIHIFA-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.27
Rot. Bonds2

About 3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one

3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 25069191) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
PubChem CID25069191
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2ncccc2nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF3N3O/c21-14-7-9-15(10-8-14)27-18(12-3-5-13(6-4-12)20(22,23)24)26-16-2-1-11-25-17(16)19(27)28/h1-2,7-13H,3-6H2
InChIKeyDEASAZHBQIHIFA-UHFFFAOYSA-N
XLogP5.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one (CID 25069191) is 3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one is O=c1c2ncccc2nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is DEASAZHBQIHIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c21-14-7-9-15(10-8-14)27-18(12-3-5-13(6-4-12)20(22,23)24)26-16-2-1-11-25-17(16)19(27)28/h1-2,7-13H,3-6H2.
What are the key properties of 3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 407.82 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 25069191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).