3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

C25H21FIN5O6S — CID 174190840

About 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 174190840) has the molecular formula C25H21FIN5O6S and a molecular weight of 665.44 g/mol. Its IUPAC name is 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 174190840
• Molecular Formula: C25H21FIN5O6S
• Molecular Weight: 665.44 g/mol
• Exact Mass: 665.02
• IUPAC Name: 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
• SMILES: Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccc4c(c3)S(O)(O)NC4=O)c12
• InChI: InChI=1S/C25H21FIN5O6S/c1-11-20-19(21(30(2)23(11)34)28-17-8-3-12(27)9-16(17)26)24(35)32(13-4-5-13)25(36)31(20)14-6-7-15-18(10-14)39(37,38)29-22(15)33/h3,6-10,13,28,37-38H,4-5H2,1-2H3,(H,29,33)
• InChIKey: FRKOMTTXWOYHKB-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 147.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.44
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (CID 174190840) is 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

What is the SMILES notation for 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The canonical SMILES for 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccc4c(c3)S(O)(O)NC4=O)c12.

What is the InChIKey of 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The InChIKey is FRKOMTTXWOYHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FIN5O6S/c1-11-20-19(21(30(2)23(11)34)28-17-8-3-12(27)9-16(17)26)24(35)32(13-4-5-13)25(36)31(20)14-6-7-15-18(10-14)39(37,38)29-22(15)33/h3,6-10,13,28,37-38H,4-5H2,1-2H3,(H,29,33).

What are the key properties of 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 665.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-1-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-6-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 174190840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).