3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one

C17H14F3N3O2 — CID 84599267

IUPAC3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1CC(O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)14-4-2-1-3-11(14)7-12(24)9-23-10-22-15-8-21-6-5-13(15)16(23)25/h1-6,8,10,12,24H,7,9H2
InChIKeyMKGJBLPJFNLFJA-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.41
Rot. Bonds4

About 3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one

3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 84599267) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID84599267
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1CC(O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)14-4-2-1-3-11(14)7-12(24)9-23-10-22-15-8-21-6-5-13(15)16(23)25/h1-6,8,10,12,24H,7,9H2
InChIKeyMKGJBLPJFNLFJA-UHFFFAOYSA-N
XLogP2.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{4-[2-(2-Hydroxy-ethyl)-phenyl]-pyridin-3-yl}-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 86670723
3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one
CID 39826311
3-[(1-Hydroxycyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one
CID 75500966
1-[4-(5-Fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one
CID 11495494
2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 88075271
2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one
CID 121362117
3-[[4-Hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 122473320
2-{[2-(Trifluoromethyl)phenyl]methoxy}pyrido[3,4-d]pyrimidin-4-ol
CID 136644252
2-(2,2,2-Trifluoro-1-phenylethoxy)pyrido[3,4-d]pyrimidin-4-ol
CID 136959889
2-[(1R)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136959934
2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136959973
2-[(2-ethenyl-3-fluorophenyl)methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137140858

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one (CID 84599267) is 3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one is O=c1c2ccncc2ncn1CC(O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MKGJBLPJFNLFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-17(19,20)14-4-2-1-3-11(14)7-12(24)9-23-10-22-15-8-21-6-5-13(15)16(23)25/h1-6,8,10,12,24H,7,9H2.
What are the key properties of 3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one?
3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 349.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 84599267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).