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

C22H23N3O3 — CID 135918888

IUPAC6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1cccc(CN2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)c1O
InChIInChI=1S/C22H23N3O3/c1-2-28-19-10-6-9-16(20(19)26)13-25-12-11-18-17(14-25)22(27)24-21(23-18)15-7-4-3-5-8-15/h3-10,26H,2,11-14H2,1H3,(H,23,24,27)
InChIKeyJHANSZPYAVSBSF-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.10
Rot. Bonds5

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

6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918888) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918888
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1cccc(CN2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)c1O
InChIInChI=1S/C22H23N3O3/c1-2-28-19-10-6-9-16(20(19)26)13-25-12-11-18-17(14-25)22(27)24-21(23-18)15-7-4-3-5-8-15/h3-10,26H,2,11-14H2,1H3,(H,23,24,27)
InChIKeyJHANSZPYAVSBSF-UHFFFAOYSA-N
XLogP3.10
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865598
7-[(2-ethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864427
6-[(2-ethylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917731
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919188
2-(4-chlorophenyl)-6-[(2,3-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916644
6-[(2,6-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917331
6-[(2-methyl-3-pyridinyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947816
6-[(2,5-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917151
2-(4-aminophenyl)-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918140
6-[(2-hydroxy-3-methylphenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917975
6-[(4-methyl-2-phenylpyrimidin-5-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944103
6-[(2,3-dihydroxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916679

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918888) is 6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCOc1cccc(CN2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)c1O.
What is the InChIKey of 6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JHANSZPYAVSBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-28-19-10-6-9-16(20(19)26)13-25-12-11-18-17(14-25)22(27)24-21(23-18)15-7-4-3-5-8-15/h3-10,26H,2,11-14H2,1H3,(H,23,24,27).
What are the key properties of 6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 377.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).