3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

C17H18N6O4S — CID 143919649

About 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 143919649) has the molecular formula C17H18N6O4S and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 143919649
• Molecular Formula: C17H18N6O4S
• Molecular Weight: 402.44 g/mol
• Exact Mass: 402.11
• IUPAC Name: 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
• SMILES: [H]/N=C(\CC(=O)Nc1nc2ccc(OC)cc2s1)c1c(N)n(C)c(=O)n(C)c1=O
• InChI: InChI=1S/C17H18N6O4S/c1-22-14(19)13(15(25)23(2)17(22)26)9(18)7-12(24)21-16-20-10-5-4-8(27-3)6-11(10)28-16/h4-6,18H,7,19H2,1-3H3,(H,20,21,24)/b18-9+
• InChIKey: FBRTVWMJCBPUFG-GIJQJNRQSA-N
• XLogP: 0.68
• TPSA: 145.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.44
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (CID 143919649) is 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

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

The canonical SMILES for 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is [H]/N=C(\CC(=O)Nc1nc2ccc(OC)cc2s1)c1c(N)n(C)c(=O)n(C)c1=O.

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

The InChIKey is FBRTVWMJCBPUFG-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H18N6O4S/c1-22-14(19)13(15(25)23(2)17(22)26)9(18)7-12(24)21-16-20-10-5-4-8(27-3)6-11(10)28-16/h4-6,18H,7,19H2,1-3H3,(H,20,21,24)/b18-9+.

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

3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 402.44 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-imino-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 143919649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).