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

C25H27N5O2 — CID 24915497

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

2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24915497) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24915497
• Molecular Formula: C25H27N5O2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.22
• IUPAC Name: 2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: O=[N+]([O-])c1cccc(-c2cccc(CN3CCc4nc(C5CCCCC5)ncc4C3)n2)c1
• InChI: InChI=1S/C25H27N5O2/c31-30(32)22-10-4-8-19(14-22)23-11-5-9-21(27-23)17-29-13-12-24-20(16-29)15-26-25(28-24)18-6-2-1-3-7-18/h4-5,8-11,14-15,18H,1-3,6-7,12-13,16-17H2
• InChIKey: SKROCXMHKKNXQX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 85.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.05
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-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24915497) is 2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is O=[N+]([O-])c1cccc(-c2cccc(CN3CCc4nc(C5CCCCC5)ncc4C3)n2)c1.

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

The InChIKey is SKROCXMHKKNXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c31-30(32)22-10-4-8-19(14-22)23-11-5-9-21(27-23)17-29-13-12-24-20(16-29)15-26-25(28-24)18-6-2-1-3-7-18/h4-5,8-11,14-15,18H,1-3,6-7,12-13,16-17H2.

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

2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 429.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24915497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).