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

C21H21N3O3 — CID 135916951

IUPAC6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(O)cc(O)c1CN1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H21N3O3/c1-13-9-15(25)10-19(26)16(13)11-24-8-7-18-17(12-24)21(27)23-20(22-18)14-5-3-2-4-6-14/h2-6,9-10,25-26H,7-8,11-12H2,1H3,(H,22,23,27)
InChIKeyQYMOMJNAZPVKKO-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.71
Rot. Bonds3

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

6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135916951) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135916951
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(O)cc(O)c1CN1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H21N3O3/c1-13-9-15(25)10-19(26)16(13)11-24-8-7-18-17(12-24)21(27)23-20(22-18)14-5-3-2-4-6-14/h2-6,9-10,25-26H,7-8,11-12H2,1H3,(H,22,23,27)
InChIKeyQYMOMJNAZPVKKO-UHFFFAOYSA-N
XLogP2.71
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2,5-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917151
6-[(2-chloro-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917611
6-[(2,6-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917331
7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863662
6-[(2-ethylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917731
6-[(3-hydroxy-4-methoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919068
6-[(3,5-dichloro-4-pyridinyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945123
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918368
6-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919868
6-[(2-methyl-3-pyridinyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947816
2-phenyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920104
6-[(4-methyl-2-phenylpyrimidin-5-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944103

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135916951) is 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cc(O)cc(O)c1CN1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QYMOMJNAZPVKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-9-15(25)10-19(26)16(13)11-24-8-7-18-17(12-24)21(27)23-20(22-18)14-5-3-2-4-6-14/h2-6,9-10,25-26H,7-8,11-12H2,1H3,(H,22,23,27).
What are the key properties of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 363.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135916951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).