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

C21H21N3O3 — CID 135865071

IUPAC7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(O)c(O)c2)C3)cc1
InChIInChI=1S/C21H21N3O3/c1-13-2-5-15(6-3-13)20-22-17-12-24(9-8-16(17)21(27)23-20)11-14-4-7-18(25)19(26)10-14/h2-7,10,25-26H,8-9,11-12H2,1H3,(H,22,23,27)
InChIKeyMVODJJHOOYADFX-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.71
Rot. Bonds3

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

7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865071) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865071
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(O)c(O)c2)C3)cc1
InChIInChI=1S/C21H21N3O3/c1-13-2-5-15(6-3-13)20-22-17-12-24(9-8-16(17)21(27)23-20)11-14-4-7-18(25)19(26)10-14/h2-7,10,25-26H,8-9,11-12H2,1H3,(H,22,23,27)
InChIKeyMVODJJHOOYADFX-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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-[(2,3-Dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863386
2-[4-(Trifluoromethyl)phenyl]-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863519
7-[(2,5-Dihydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863859
7-[(2-Hydroxy-5-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864758
7-[(3,4-Dihydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865038
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-Hydroxy-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865078
7-[(3,4-Dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865098
7-[(3,5-Dihydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865217

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865071) is 7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(O)c(O)c2)C3)cc1.
What is the InChIKey of 7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MVODJJHOOYADFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-2-5-15(6-3-13)20-22-17-12-24(9-8-16(17)21(27)23-20)11-14-4-7-18(25)19(26)10-14/h2-7,10,25-26H,8-9,11-12H2,1H3,(H,22,23,27).
What are the key properties of 7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-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 7-[(3,4-dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).