1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

C26H23FIN5O4 — CID 71730835

About 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 71730835) has the molecular formula C26H23FIN5O4 and a molecular weight of 615.40 g/mol. Its IUPAC name is 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 71730835
• Molecular Formula: C26H23FIN5O4
• Molecular Weight: 615.40 g/mol
• Exact Mass: 615.08
• IUPAC Name: 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
• SMILES: Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C)c(=O)n(-c3cccc(C(=O)N4CCC4)c3)c12
• InChI: InChI=1S/C26H23FIN5O4/c1-14-21-20(22(30(2)23(14)34)29-19-9-8-16(28)13-18(19)27)25(36)31(3)26(37)33(21)17-7-4-6-15(12-17)24(35)32-10-5-11-32/h4,6-9,12-13,29H,5,10-11H2,1-3H3
• InChIKey: VJOPRDRLZRBOFJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.40
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
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 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (CID 71730835) is 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

What is the SMILES notation for 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The canonical SMILES for 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C)c(=O)n(-c3cccc(C(=O)N4CCC4)c3)c12.

What is the InChIKey of 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The InChIKey is VJOPRDRLZRBOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FIN5O4/c1-14-21-20(22(30(2)23(14)34)29-19-9-8-16(28)13-18(19)27)25(36)31(3)26(37)33(21)17-7-4-6-15(12-17)24(35)32-10-5-11-32/h4,6-9,12-13,29H,5,10-11H2,1-3H3.

What are the key properties of 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 615.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 71730835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).