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

C27H25FIN5O5 — CID 71730705

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

5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-1-[3-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 71730705) has the molecular formula C27H25FIN5O5 and a molecular weight of 645.43 g/mol. Its IUPAC name is 5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-1-[3-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-1-[3-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 71730705
• Molecular Formula: C27H25FIN5O5
• Molecular Weight: 645.43 g/mol
• Exact Mass: 645.09
• IUPAC Name: 5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-1-[3-(morpholine-4-carbonyl)phenyl]pyrido[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)N4CCOCC4)c3)c12
• InChI: InChI=1S/C27H25FIN5O5/c1-15-22-21(23(31(2)24(15)35)30-20-8-7-17(29)14-19(20)28)26(37)32(3)27(38)34(22)18-6-4-5-16(13-18)25(36)33-9-11-39-12-10-33/h4-8,13-14,30H,9-12H2,1-3H3
• InChIKey: OYZSSRAPPUOOMP-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.43
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-1-[3-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-1-[3-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione (CID 71730705) is 5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-1-[3-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione.

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

The canonical SMILES for 5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-1-[3-(morpholine-4-carbonyl)phenyl]pyrido[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)N4CCOCC4)c3)c12.

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

The InChIKey is OYZSSRAPPUOOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FIN5O5/c1-15-22-21(23(31(2)24(15)35)30-20-8-7-17(29)14-19(20)28)26(37)32(3)27(38)34(22)18-6-4-5-16(13-18)25(36)33-9-11-39-12-10-33/h4-8,13-14,30H,9-12H2,1-3H3.

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

5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-1-[3-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 645.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-1-[3-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 71730705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).