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

C21H21N3O4 — CID 135863532

IUPAC2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2cc(O)c(O)cc2O)C3)cc1
InChIInChI=1S/C21H21N3O4/c1-12-2-4-13(5-3-12)20-22-16-11-24(7-6-15(16)21(28)23-20)10-14-8-18(26)19(27)9-17(14)25/h2-5,8-9,25-27H,6-7,10-11H2,1H3,(H,22,23,28)
InChIKeyIQZNQAXGLCRMNT-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.42
Rot. Bonds3

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

2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863532) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863532
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2cc(O)c(O)cc2O)C3)cc1
InChIInChI=1S/C21H21N3O4/c1-12-2-4-13(5-3-12)20-22-16-11-24(7-6-15(16)21(28)23-20)10-14-8-18(26)19(27)9-17(14)25/h2-5,8-9,25-27H,6-7,10-11H2,1H3,(H,22,23,28)
InChIKeyIQZNQAXGLCRMNT-UHFFFAOYSA-N
XLogP2.42
TPSA109.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865749
2-(4-methylphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863552
2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864951
7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865051
7-[(3-bromophenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865290
7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863928
2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865057
7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864087
7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681202
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865499
2-(4-methylphenyl)-7-[(3-methyl-2-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866432
2-(4-chlorophenyl)-7-[(3-fluoro-2-methylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865618

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863532) is 2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2cc(O)c(O)cc2O)C3)cc1.
What is the InChIKey of 2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IQZNQAXGLCRMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12-2-4-13(5-3-12)20-22-16-11-24(7-6-15(16)21(28)23-20)10-14-8-18(26)19(27)9-17(14)25/h2-5,8-9,25-27H,6-7,10-11H2,1H3,(H,22,23,28).
What are the key properties of 2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 379.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).