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

C22H20F3N3O2 — CID 135864679

IUPAC7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1O
InChIInChI=1S/C22H20F3N3O2/c1-13-3-2-4-15(19(13)29)11-28-10-9-17-18(12-28)26-20(27-21(17)30)14-5-7-16(8-6-14)22(23,24)25/h2-8,29H,9-12H2,1H3,(H,26,27,30)
InChIKeyOELYNWSGKLIARQ-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.03
Rot. Bonds3

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

7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864679) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864679
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1O
InChIInChI=1S/C22H20F3N3O2/c1-13-3-2-4-15(19(13)29)11-28-10-9-17-18(12-28)26-20(27-21(17)30)14-5-7-16(8-6-14)22(23,24)25/h2-8,29H,9-12H2,1H3,(H,26,27,30)
InChIKeyOELYNWSGKLIARQ-UHFFFAOYSA-N
XLogP4.03
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.03
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
5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one
CID 136334632
2-(2-Hydroxy-phenyl)-5,6-dimethyl-3-phenethyl-3H-pyrimidin-4-one
CID 135422953
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-5-propyl-3H-pyrimidin-4-one
CID 135423282
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-5-isopropyl-6-methyl-3H-pyrimidin-4-one
CID 135430131
5-Ethyl-2-(2-hydroxy-phenyl)-6-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135454814
5-Cyclopropyl-3-[2-(3-fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135508434
2-(2-Hydroxy-phenyl)-5-methyl-3-phenethyl-6-trifluoromethyl-3H-pyrimidin-4-one
CID 135537654
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
CID 135540474
3-[2-(2-fluoro-phenyl)ethyl]-2-(2-hydroxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135483641
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135507431
3-[2-(4-Fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6-dimethylpyrimidin-4-one
CID 135409789

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864679) is 7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1cccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1O.
What is the InChIKey of 7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OELYNWSGKLIARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-13-3-2-4-15(19(13)29)11-28-10-9-17-18(12-28)26-20(27-21(17)30)14-5-7-16(8-6-14)22(23,24)25/h2-8,29H,9-12H2,1H3,(H,26,27,30).
What are the key properties of 7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 415.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).