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

C24H28N4O3 — CID 135920384

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

2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135920384) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135920384
• Molecular Formula: C24H28N4O3
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.22
• IUPAC Name: 2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: CCOc1cccc(CN2CCc3c(nc(-c4ccc(N)cc4)[nH]c3=O)C2)c1OCC
• InChI: InChI=1S/C24H28N4O3/c1-3-30-21-7-5-6-17(22(21)31-4-2)14-28-13-12-19-20(15-28)26-23(27-24(19)29)16-8-10-18(25)11-9-16/h5-11H,3-4,12-15,25H2,1-2H3,(H,26,27,29)
• InChIKey: PJTBOLVTIRCCNA-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 93.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135920384) is 2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1cccc(CN2CCc3c(nc(-c4ccc(N)cc4)[nH]c3=O)C2)c1OCC.

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

The InChIKey is PJTBOLVTIRCCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-3-30-21-7-5-6-17(22(21)31-4-2)14-28-13-12-19-20(15-28)26-23(27-24(19)29)16-8-10-18(25)11-9-16/h5-11H,3-4,12-15,25H2,1-2H3,(H,26,27,29).

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

2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 420.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135920384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).