6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione

C15H13N5O5S2 — CID 2429913

About 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 2429913) has the molecular formula C15H13N5O5S2 and a molecular weight of 407.43 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 2429913
• Molecular Formula: C15H13N5O5S2
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.04
• IUPAC Name: 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: Cn1c(N)c(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(=O)n(C)c1=O
• InChI: InChI=1S/C15H13N5O5S2/c1-18-12(16)11(13(22)19(2)15(18)23)9(21)6-26-14-17-8-4-3-7(20(24)25)5-10(8)27-14/h3-5H,6,16H2,1-2H3
• InChIKey: SCEWCARKGYDMGW-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 143.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (CID 2429913) is 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(=O)n(C)c1=O.

What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?

The InChIKey is SCEWCARKGYDMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O5S2/c1-18-12(16)11(13(22)19(2)15(18)23)9(21)6-26-14-17-8-4-3-7(20(24)25)5-10(8)27-14/h3-5H,6,16H2,1-2H3.

What are the key properties of 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?

6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 407.43 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2429913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).