6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

C18H17F2IN4O4 — CID 144762838

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

6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 144762838) has the molecular formula C18H17F2IN4O4 and a molecular weight of 518.26 g/mol. Its IUPAC name is 6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 144762838
• Molecular Formula: C18H17F2IN4O4
• Molecular Weight: 518.26 g/mol
• Exact Mass: 518.03
• IUPAC Name: 6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
• SMILES: CO[C@@H](CO)Cn1cnc2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O
• InChI: InChI=1S/C18H17F2IN4O4/c1-24-16-13(17(27)25(8-22-16)6-10(7-26)29-2)15(14(20)18(24)28)23-12-4-3-9(21)5-11(12)19/h3-5,8,10,23,26H,6-7H2,1-2H3/t10-/m1/s1
• InChIKey: ZYUZWYBISZNUKG-SNVBAGLBSA-N
• XLogP: 1.73
• TPSA: 98.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.26
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (CID 144762838) is 6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

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

The canonical SMILES for 6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is CO[C@@H](CO)Cn1cnc2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O.

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

The InChIKey is ZYUZWYBISZNUKG-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17F2IN4O4/c1-24-16-13(17(27)25(8-22-16)6-10(7-26)29-2)15(14(20)18(24)28)23-12-4-3-9(21)5-11(12)19/h3-5,8,10,23,26H,6-7H2,1-2H3/t10-/m1/s1.

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

6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 518.26 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 144762838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).