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

C24H27N5O2 — CID 135947386

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

2-(4-aminophenyl)-6-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947386) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-6-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135947386
• Molecular Formula: C24H27N5O2
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.22
• IUPAC Name: 2-(4-aminophenyl)-6-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2cccnc2OC2CCCC2)CC3)cc1
• InChI: InChI=1S/C24H27N5O2/c25-18-9-7-16(8-10-18)22-27-21-11-13-29(15-20(21)23(30)28-22)14-17-4-3-12-26-24(17)31-19-5-1-2-6-19/h3-4,7-10,12,19H,1-2,5-6,11,13-15,25H2,(H,27,28,30)
• InChIKey: JMFSGFFJJBVGDJ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	3.29
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)-6-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-(4-aminophenyl)-6-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947386) is 2-(4-aminophenyl)-6-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(4-aminophenyl)-6-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2cccnc2OC2CCCC2)CC3)cc1.

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

The InChIKey is JMFSGFFJJBVGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c25-18-9-7-16(8-10-18)22-27-21-11-13-29(15-20(21)23(30)28-22)14-17-4-3-12-26-24(17)31-19-5-1-2-6-19/h3-4,7-10,12,19H,1-2,5-6,11,13-15,25H2,(H,27,28,30).

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

2-(4-aminophenyl)-6-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 417.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-6-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).