N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

C19H23N7O4S2 — CID 24983175

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 24983175) has the molecular formula C19H23N7O4S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 24983175
• Molecular Formula: C19H23N7O4S2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.13
• IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
• SMILES: COCCNc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1
• InChI: InChI=1S/C19H23N7O4S2/c1-25(13(27)11-31-19-24-23-17(32-19)21-8-9-30-2)14-15(20)26(18(29)22-16(14)28)10-12-6-4-3-5-7-12/h3-7H,8-11,20H2,1-2H3,(H,21,23)(H,22,28,29)
• InChIKey: HUTVCJVNPKDXQN-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 148.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?

The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 24983175) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

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

The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is COCCNc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1.

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

The InChIKey is HUTVCJVNPKDXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4S2/c1-25(13(27)11-31-19-24-23-17(32-19)21-8-9-30-2)14-15(20)26(18(29)22-16(14)28)10-12-6-4-3-5-7-12/h3-7H,8-11,20H2,1-2H3,(H,21,23)(H,22,28,29).

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 477.57 g/mol, XLogP of 0.83, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 24983175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).