3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

C21H21F3N4O2 — CID 135948839

IUPAC3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)nccc2nc(-c2ncccc2O)n1CCC1CCCCC1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)18-16-14(8-11-26-18)27-19(17-15(29)7-4-10-25-17)28(20(16)30)12-9-13-5-2-1-3-6-13/h4,7-8,10-11,13,29H,1-3,5-6,9,12H2
InChIKeyCKWBESIWFUQPDD-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.55
Rot. Bonds4

About 3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135948839) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID135948839
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)nccc2nc(-c2ncccc2O)n1CCC1CCCCC1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)18-16-14(8-11-26-18)27-19(17-15(29)7-4-10-25-17)28(20(16)30)12-9-13-5-2-1-3-6-13/h4,7-8,10-11,13,29H,1-3,5-6,9,12H2
InChIKeyCKWBESIWFUQPDD-UHFFFAOYSA-N
XLogP4.55
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(R)-2h [PMID:19625189]
CID 135948915
2-(2-Hydroxy-phenyl)-3-phenethyl-5-trifluoromethyl-3H-pyrido[4,3-d]pyri-midin-4-one
CID 135749855
3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxypyridin-2-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948809
2-(3-Hydroxypyridin-2-yl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948820
2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948850
2-(3-Fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948913
M5I9BC1J6V
CID 135948916
2-(3-hydroxypyridin-2-yl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948925
3-[2-(2-Fluorophenyl)ethyl]-2-(3-hydroxypyridin-2-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948939
3-[2-(2-Fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135965932
2-(2-Hydroxyphenyl)-5-methyl-3-(2-phenylethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948888
US9624218, Example 4
CID 138374295

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (CID 135948839) is 3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is O=c1c2c(C(F)(F)F)nccc2nc(-c2ncccc2O)n1CCC1CCCCC1.
What is the InChIKey of 3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CKWBESIWFUQPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-21(23,24)18-16-14(8-11-26-18)27-19(17-15(29)7-4-10-25-17)28(20(16)30)12-9-13-5-2-1-3-6-13/h4,7-8,10-11,13,29H,1-3,5-6,9,12H2.
What are the key properties of 3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 418.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135948839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).