2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C25H20ClN5O2 — CID 24915498

About 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24915498) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24915498
• Molecular Formula: C25H20ClN5O2
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.13
• IUPAC Name: 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: O=[N+]([O-])c1cccc(-c2cccc(CN3CCc4nc(-c5ccc(Cl)cc5)ncc4C3)n2)c1
• InChI: InChI=1S/C25H20ClN5O2/c26-20-9-7-17(8-10-20)25-27-14-19-15-30(12-11-24(19)29-25)16-21-4-2-6-23(28-21)18-3-1-5-22(13-18)31(32)33/h1-10,13-14H,11-12,15-16H2
• InChIKey: GFSBEGWSQCNJCT-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 85.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24915498) is 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is O=[N+]([O-])c1cccc(-c2cccc(CN3CCc4nc(-c5ccc(Cl)cc5)ncc4C3)n2)c1.

What is the InChIKey of 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is GFSBEGWSQCNJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c26-20-9-7-17(8-10-20)25-27-14-19-15-30(12-11-24(19)29-25)16-21-4-2-6-23(28-21)18-3-1-5-22(13-18)31(32)33/h1-10,13-14H,11-12,15-16H2.

What are the key properties of 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 457.92 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24915498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).