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

C25H21Cl2N5O — CID 135945893

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

2-(4-aminophenyl)-6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945893) has the molecular formula C25H21Cl2N5O and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135945893
• Molecular Formula: C25H21Cl2N5O
• Molecular Weight: 478.38 g/mol
• Exact Mass: 477.11
• IUPAC Name: 2-(4-aminophenyl)-6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(-c4ccc(Cl)c(Cl)c4)nc2)CC3)cc1
• InChI: InChI=1S/C25H21Cl2N5O/c26-20-7-4-17(11-21(20)27)22-8-1-15(12-29-22)13-32-10-9-23-19(14-32)25(33)31-24(30-23)16-2-5-18(28)6-3-16/h1-8,11-12H,9-10,13-14,28H2,(H,30,31,33)
• InChIKey: IWMCUFFLYNKBLN-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.38
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-aminophenyl)-6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945893) is 2-(4-aminophenyl)-6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(4-aminophenyl)-6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(-c4ccc(Cl)c(Cl)c4)nc2)CC3)cc1.

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

The InChIKey is IWMCUFFLYNKBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O/c26-20-7-4-17(11-21(20)27)22-8-1-15(12-29-22)13-32-10-9-23-19(14-32)25(33)31-24(30-23)16-2-5-18(28)6-3-16/h1-8,11-12H,9-10,13-14,28H2,(H,30,31,33).

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

2-(4-aminophenyl)-6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 478.38 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).