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

C22H22FN3O3 — CID 135865649

IUPAC7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(-c4ccc(C)cc4)[nH]c3=O)C2)cc(F)c1O
InChIInChI=1S/C22H22FN3O3/c1-13-3-5-15(6-4-13)21-24-18-12-26(8-7-16(18)22(28)25-21)11-14-9-17(23)20(27)19(10-14)29-2/h3-6,9-10,27H,7-8,11-12H2,1-2H3,(H,24,25,28)
InChIKeyJLGDIVWDCJDEJF-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.16
Rot. Bonds4

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

7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865649) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865649
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(-c4ccc(C)cc4)[nH]c3=O)C2)cc(F)c1O
InChIInChI=1S/C22H22FN3O3/c1-13-3-5-15(6-4-13)21-24-18-12-26(8-7-16(18)22(28)25-21)11-14-9-17(23)20(27)19(10-14)29-2/h3-6,9-10,27H,7-8,11-12H2,1-2H3,(H,24,25,28)
InChIKeyJLGDIVWDCJDEJF-UHFFFAOYSA-N
XLogP3.16
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
CID 155490979
N-(3,4-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807269
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 51368780
N-(3,4-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 51368792
7-(3-Fluoro-4-methylbenzoyl)-2-(4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251462
"N-(3-fluorobenzyl)-2-(4-methoxyphenyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(1H)-carboxamide"
CID 136339009
5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 162540421
2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
CID 156905830
2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
CID 156905831
N-(3,4-dimethoxybenzyl)-2-(4-ethyl-6-oxo-2-phenylpyrimidin-1(6H)-yl)acetamide
CID 49816798
7-(3,4-Dimethoxybenzoyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112265
2-[4-hydroxy-3-(trifluoromethoxy)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 89739490

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865649) is 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(CN2CCc3c(nc(-c4ccc(C)cc4)[nH]c3=O)C2)cc(F)c1O.
What is the InChIKey of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JLGDIVWDCJDEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-13-3-5-15(6-4-13)21-24-18-12-26(8-7-16(18)22(28)25-21)11-14-9-17(23)20(27)19(10-14)29-2/h3-6,9-10,27H,7-8,11-12H2,1-2H3,(H,24,25,28).
What are the key properties of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 395.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).