4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C26H36N4 — CID 3286791

About 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 3286791) has the molecular formula C26H36N4 and a molecular weight of 404.60 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 3286791
• Molecular Formula: C26H36N4
• Molecular Weight: 404.60 g/mol
• Exact Mass: 404.29
• IUPAC Name: 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: c1ccc(-c2nc3c(c(N4CCCCCC4)n2)CN(CC2CCCCC2)CC3)cc1
• InChI: InChI=1S/C26H36N4/c1-2-10-17-30(16-9-1)26-23-20-29(19-21-11-5-3-6-12-21)18-15-24(23)27-25(28-26)22-13-7-4-8-14-22/h4,7-8,13-14,21H,1-3,5-6,9-12,15-20H2
• InChIKey: XVOLSWZKUXFPSD-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 3286791) is 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is c1ccc(-c2nc3c(c(N4CCCCCC4)n2)CN(CC2CCCCC2)CC3)cc1.

What is the InChIKey of 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is XVOLSWZKUXFPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4/c1-2-10-17-30(16-9-1)26-23-20-29(19-21-11-5-3-6-12-21)18-15-24(23)27-25(28-26)22-13-7-4-8-14-22/h4,7-8,13-14,21H,1-3,5-6,9-12,15-20H2.

What are the key properties of 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 404.60 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 3286791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).