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

C20H19N3O3 — CID 135918348

IUPAC6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1ccc(O)c(O)c1)CC2
InChIInChI=1S/C20H19N3O3/c24-17-7-6-13(10-18(17)25)11-23-9-8-16-15(12-23)20(26)22-19(21-16)14-4-2-1-3-5-14/h1-7,10,24-25H,8-9,11-12H2,(H,21,22,26)
InChIKeyQHXUQIGIOAODAB-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.41
Rot. Bonds3

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

6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918348) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918348
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1ccc(O)c(O)c1)CC2
InChIInChI=1S/C20H19N3O3/c24-17-7-6-13(10-18(17)25)11-23-9-8-16-15(12-23)20(26)22-19(21-16)14-4-2-1-3-5-14/h1-7,10,24-25H,8-9,11-12H2,(H,21,22,26)
InChIKeyQHXUQIGIOAODAB-UHFFFAOYSA-N
XLogP2.41
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
CID 23625828
2-(3,4-dihydroxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 23625829
7-[(3,4-Dihydroxyphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135880379
7-[(2,3-Dihydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863379
7-[(3,4-Dihydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865058
7-[(3,4-Dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865065
7-[(3-Fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865644
7-[(3-Fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865649
7-[(3-Hydroxy-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865800
2-(Trifluoromethyl)-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916530
2-[4-(Trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916542
6-[(2,3-Dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916670

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918348) is 6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1ccc(O)c(O)c1)CC2.
What is the InChIKey of 6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QHXUQIGIOAODAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-17-7-6-13(10-18(17)25)11-23-9-8-16-15(12-23)20(26)22-19(21-16)14-4-2-1-3-5-14/h1-7,10,24-25H,8-9,11-12H2,(H,21,22,26).
What are the key properties of 6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 349.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).