1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide

C32H52N6O6 — CID 25186011

About 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide

1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 25186011) has the molecular formula C32H52N6O6 and a molecular weight of 616.80 g/mol. Its IUPAC name is 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 25186011
• Molecular Formula: C32H52N6O6
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.39
• IUPAC Name: 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide
• SMILES: CCCCCCCCn1cc(C(=O)NCCCCCCNC(=O)c2cn(CCCCCCCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C32H52N6O6/c1-3-5-7-9-13-17-21-37-23-25(29(41)35-31(37)43)27(39)33-19-15-11-12-16-20-34-28(40)26-24-38(32(44)36-30(26)42)22-18-14-10-8-6-4-2/h23-24H,3-22H2,1-2H3,(H,33,39)(H,34,40)(H,35,41,43)(H,36,42,44)
• InChIKey: ZDWYHGIERJGPAT-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 167.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide (CID 25186011) is 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide is CCCCCCCCn1cc(C(=O)NCCCCCCNC(=O)c2cn(CCCCCCCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O.

What is the InChIKey of 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is ZDWYHGIERJGPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N6O6/c1-3-5-7-9-13-17-21-37-23-25(29(41)35-31(37)43)27(39)33-19-15-11-12-16-20-34-28(40)26-24-38(32(44)36-30(26)42)22-18-14-10-8-6-4-2/h23-24H,3-22H2,1-2H3,(H,33,39)(H,34,40)(H,35,41,43)(H,36,42,44).

What are the key properties of 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide?

1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 616.80 g/mol, XLogP of 3.83, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-octyl-N-[6-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]hexyl]-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 25186011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).