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

C21H14F4N4O2 — CID 135948939

IUPAC3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)nccc2nc(-c2ncccc2O)n1CCc1ccccc1F
InChIInChI=1S/C21H14F4N4O2/c22-13-5-2-1-4-12(13)8-11-29-19(17-15(30)6-3-9-26-17)28-14-7-10-27-18(21(23,24)25)16(14)20(29)31/h1-7,9-10,30H,8,11H2
InChIKeyMHMQOZIMBAXTTC-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.96
Rot. Bonds4

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

3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135948939) has the molecular formula C21H14F4N4O2 and a molecular weight of 430.36 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID135948939
Molecular FormulaC21H14F4N4O2
Molecular Weight430.36 g/mol
Exact Mass430.11
IUPAC Name3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)nccc2nc(-c2ncccc2O)n1CCc1ccccc1F
InChIInChI=1S/C21H14F4N4O2/c22-13-5-2-1-4-12(13)8-11-29-19(17-15(30)6-3-9-26-17)28-14-7-10-27-18(21(23,24)25)16(14)20(29)31/h1-7,9-10,30H,8,11H2
InChIKeyMHMQOZIMBAXTTC-UHFFFAOYSA-N
XLogP3.96
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(2-fluorophenyl)ethyl]-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
3-(2-Cyclohexylethyl)-2-(3-hydroxypyridin-2-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948839
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-(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
6-(3-Fluoro-4-hydroxyphenyl)-3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidin-4-one
CID 137279420

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (CID 135948939) is 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is O=c1c2c(C(F)(F)F)nccc2nc(-c2ncccc2O)n1CCc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MHMQOZIMBAXTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O2/c22-13-5-2-1-4-12(13)8-11-29-19(17-15(30)6-3-9-26-17)28-14-7-10-27-18(21(23,24)25)16(14)20(29)31/h1-7,9-10,30H,8,11H2.
What are the key properties of 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 430.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135948939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).