2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

C23H18F3N3O2 — CID 135948916

IUPAC2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@@H](Cc1ccccc1)n1c(-c2ccccc2O)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C23H18F3N3O2/c1-14(13-15-7-3-2-4-8-15)29-21(16-9-5-6-10-18(16)30)28-17-11-12-27-20(23(24,25)26)19(17)22(29)31/h2-12,14,30H,13H2,1H3/t14-/m0/s1
InChIKeyKLURSWGCQQKDCT-AWEZNQCLSA-N
MW425.41 g/mol
LogP4.99
Rot. Bonds4

About 2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135948916) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID135948916
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@@H](Cc1ccccc1)n1c(-c2ccccc2O)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C23H18F3N3O2/c1-14(13-15-7-3-2-4-8-15)29-21(16-9-5-6-10-18(16)30)28-17-11-12-27-20(23(24,25)26)19(17)22(29)31/h2-12,14,30H,13H2,1H3/t14-/m0/s1
InChIKeyKLURSWGCQQKDCT-AWEZNQCLSA-N
XLogP4.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
5-Cyclobutyloxy-2-(2-hydroxyphenyl)-3-(2-phenylethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948804
2-(2-Hydroxyphenyl)-3-(2-phenylethyl)-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-one
CID 135948805
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (CID 135948916) is 2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is C[C@@H](Cc1ccccc1)n1c(-c2ccccc2O)nc2ccnc(C(F)(F)F)c2c1=O.
What is the InChIKey of 2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KLURSWGCQQKDCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c1-14(13-15-7-3-2-4-8-15)29-21(16-9-5-6-10-18(16)30)28-17-11-12-27-20(23(24,25)26)19(17)22(29)31/h2-12,14,30H,13H2,1H3/t14-/m0/s1.
What are the key properties of 2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 425.41 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-3-[(2S)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135948916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).