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

C15H13F4N3O2 — CID 135865743

IUPAC7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cccc(F)c1O)C2
InChIInChI=1S/C15H13F4N3O2/c16-10-3-1-2-8(12(10)23)6-22-5-4-9-11(7-22)20-14(15(17,18)19)21-13(9)24/h1-3,23H,4-7H2,(H,20,21,24)
InChIKeyCAUQERRSFMZVKY-UHFFFAOYSA-N
MW343.28 g/mol
LogP2.19
Rot. Bonds2

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

7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865743) has the molecular formula C15H13F4N3O2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865743
Molecular FormulaC15H13F4N3O2
Molecular Weight343.28 g/mol
Exact Mass343.09
IUPAC Name7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cccc(F)c1O)C2
InChIInChI=1S/C15H13F4N3O2/c16-10-3-1-2-8(12(10)23)6-22-5-4-9-11(7-22)20-14(15(17,18)19)21-13(9)24/h1-3,23H,4-7H2,(H,20,21,24)
InChIKeyCAUQERRSFMZVKY-UHFFFAOYSA-N
XLogP2.19
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 52.19
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
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
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
2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135442372
7-[(2-Hydroxyphenyl)methyl]-2-(2-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719695
6-(3-Fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
CID 11502715
6-(3-Fluoro-2-hydroxyphenyl)-3-hexyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
CID 11524345
6-(2-Hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 11581851
3-Ethyl-6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
CID 11588373
3-Butyl-6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
CID 11603319

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865743) is 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cccc(F)c1O)C2.
What is the InChIKey of 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CAUQERRSFMZVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O2/c16-10-3-1-2-8(12(10)23)6-22-5-4-9-11(7-22)20-14(15(17,18)19)21-13(9)24/h1-3,23H,4-7H2,(H,20,21,24).
What are the key properties of 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 343.28 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).