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

C20H20N4O3 — CID 135865057

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

2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865057) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135865057
• Molecular Formula: C20H20N4O3
• Molecular Weight: 364.41 g/mol
• Exact Mass: 364.15
• IUPAC Name: 2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: Nc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(O)c(O)c2)C3)cc1
• InChI: InChI=1S/C20H20N4O3/c21-14-4-2-13(3-5-14)19-22-16-11-24(8-7-15(16)20(27)23-19)10-12-1-6-17(25)18(26)9-12/h1-6,9,25-26H,7-8,10-11,21H2,(H,22,23,27)
• InChIKey: AJTRXOYTSKBHPS-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 115.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.41
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865057) is 2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(O)c(O)c2)C3)cc1.

What is the InChIKey of 2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is AJTRXOYTSKBHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c21-14-4-2-13(3-5-14)19-22-16-11-24(8-7-15(16)20(27)23-19)10-12-1-6-17(25)18(26)9-12/h1-6,9,25-26H,7-8,10-11,21H2,(H,22,23,27).

What are the key properties of 2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 364.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).