7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C16H16F3N3O2 — CID 135864765

IUPAC7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(O)c(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1
InChIInChI=1S/C16H16F3N3O2/c1-9-2-3-13(23)10(6-9)7-22-5-4-11-12(8-22)20-15(16(17,18)19)21-14(11)24/h2-3,6,23H,4-5,7-8H2,1H3,(H,20,21,24)
InChIKeyANBJQTOKEOXHKB-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.36
Rot. Bonds2

About 7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864765) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864765
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(O)c(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1
InChIInChI=1S/C16H16F3N3O2/c1-9-2-3-13(23)10(6-9)7-22-5-4-11-12(8-22)20-15(16(17,18)19)21-14(11)24/h2-3,6,23H,4-5,7-8H2,1H3,(H,20,21,24)
InChIKeyANBJQTOKEOXHKB-UHFFFAOYSA-N
XLogP2.36
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135515453
2-(2-Hydroxy-phenyl)-5-methyl-3-phenethyl-6-trifluoromethyl-3H-pyrimidin-4-one
CID 135537654
7-[(2-Hydroxyphenyl)methyl]-2-(2-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719695
6-(2-Hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 11581851
2-[3-(3,3-difluoropropyl)-4-hydroxyphenyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 118229481
5-Ethyl-2-(5-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-4-one
CID 135448210
5-Ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-4-one
CID 135471251
5-Ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxy-3-methylphenyl)-6-methylpyrimidin-4-one
CID 135476511
5-Ethyl-2-(2-fluoro-6-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-4-one
CID 135489159
5-Ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one
CID 135519364
5-Ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one
CID 135531188
5-Ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxy-3-propan-2-ylphenyl)-6-methylpyrimidin-4-one
CID 135540507

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864765) is 7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc(O)c(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1.
What is the InChIKey of 7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ANBJQTOKEOXHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-9-2-3-13(23)10(6-9)7-22-5-4-11-12(8-22)20-15(16(17,18)19)21-14(11)24/h2-3,6,23H,4-5,7-8H2,1H3,(H,20,21,24).
What are the key properties of 7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 339.32 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).