2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C16H19N7O4S — CID 143969668

About 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 143969668) has the molecular formula C16H19N7O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 143969668
• Molecular Formula: C16H19N7O4S
• Molecular Weight: 405.44 g/mol
• Exact Mass: 405.12
• IUPAC Name: 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1ccc2nc(NC(=O)CN(N)c3c(N)n(C)c(=O)n(C)c3=O)sc2c1
• InChI: InChI=1S/C16H19N7O4S/c1-21-13(17)12(14(25)22(2)16(21)26)23(18)7-11(24)20-15-19-9-5-4-8(27-3)6-10(9)28-15/h4-6H,7,17-18H2,1-3H3,(H,19,20,24)
• InChIKey: YWCVPVDEXNHOLI-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 150.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.44
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 143969668) is 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)CN(N)c3c(N)n(C)c(=O)n(C)c3=O)sc2c1.

What is the InChIKey of 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is YWCVPVDEXNHOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O4S/c1-21-13(17)12(14(25)22(2)16(21)26)23(18)7-11(24)20-15-19-9-5-4-8(27-3)6-10(9)28-15/h4-6H,7,17-18H2,1-3H3,(H,19,20,24).

What are the key properties of 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 405.44 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 143969668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).