N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide

C18H28N6O3S2 — CID 2421581

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide (PubChem CID 2421581) has the molecular formula C18H28N6O3S2 and a molecular weight of 440.60 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide.

Molecular Properties

• Compound Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide
• PubChem CID: 2421581
• Molecular Formula: C18H28N6O3S2
• Molecular Weight: 440.60 g/mol
• Exact Mass: 440.17
• IUPAC Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide
• SMILES: CCCCn1c(N)c(N(CCC)C(=O)CCCSc2nnc(C)s2)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H28N6O3S2/c1-4-6-10-24-15(19)14(16(26)20-17(24)27)23(9-5-2)13(25)8-7-11-28-18-22-21-12(3)29-18/h4-11,19H2,1-3H3,(H,20,26,27)
• InChIKey: VDHHXCPINLMYKF-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 126.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.60
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide?

The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide (CID 2421581) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide.

What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide?

The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide is CCCCn1c(N)c(N(CCC)C(=O)CCCSc2nnc(C)s2)c(=O)[nH]c1=O.

What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide?

The InChIKey is VDHHXCPINLMYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3S2/c1-4-6-10-24-15(19)14(16(26)20-17(24)27)23(9-5-2)13(25)8-7-11-28-18-22-21-12(3)29-18/h4-11,19H2,1-3H3,(H,20,26,27).

What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide?

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide has a molecular weight of 440.60 g/mol, XLogP of 2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutanamide is sourced from PubChem (CID 2421581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).