N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide

C26H30N6O3S — CID 24686870

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide (PubChem CID 24686870) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide.

Molecular Properties

• Compound Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide
• PubChem CID: 24686870
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide
• SMILES: CCCCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H30N6O3S/c1-2-3-15-31(21(33)14-9-16-36-25-28-19-12-7-8-13-20(19)29-25)22-23(27)32(26(35)30-24(22)34)17-18-10-5-4-6-11-18/h4-8,10-13H,2-3,9,14-17,27H2,1H3,(H,28,29)(H,30,34,35)
• InChIKey: DPTFUQWVSWJMGN-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 129.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide?

The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide (CID 24686870) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide.

What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide?

The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide is CCCCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide?

The InChIKey is DPTFUQWVSWJMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-2-3-15-31(21(33)14-9-16-36-25-28-19-12-7-8-13-20(19)29-25)22-23(27)32(26(35)30-24(22)34)17-18-10-5-4-6-11-18/h4-8,10-13H,2-3,9,14-17,27H2,1H3,(H,28,29)(H,30,34,35).

What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide?

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide has a molecular weight of 506.63 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide is sourced from PubChem (CID 24686870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).