6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

C17H15ClFIN4O3 — CID 24967881

About 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 24967881) has the molecular formula C17H15ClFIN4O3 and a molecular weight of 504.69 g/mol. Its IUPAC name is 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 24967881
• Molecular Formula: C17H15ClFIN4O3
• Molecular Weight: 504.69 g/mol
• Exact Mass: 503.99
• IUPAC Name: 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
• SMILES: CC(O)Cn1cnc2c(c(Nc3ccc(I)cc3F)c(Cl)c(=O)n2C)c1=O
• InChI: InChI=1S/C17H15ClFIN4O3/c1-8(25)6-24-7-21-15-12(16(24)26)14(13(18)17(27)23(15)2)22-11-4-3-9(20)5-10(11)19/h3-5,7-8,22,25H,6H2,1-2H3
• InChIKey: DUGLYBHWPDWDBS-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (CID 24967881) is 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is CC(O)Cn1cnc2c(c(Nc3ccc(I)cc3F)c(Cl)c(=O)n2C)c1=O.

What is the InChIKey of 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?

The InChIKey is DUGLYBHWPDWDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFIN4O3/c1-8(25)6-24-7-21-15-12(16(24)26)14(13(18)17(27)23(15)2)22-11-4-3-9(20)5-10(11)19/h3-5,7-8,22,25H,6H2,1-2H3.

What are the key properties of 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?

6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 504.69 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24967881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).