3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione

C27H24FIN4O4 — CID 147159376

About 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 147159376) has the molecular formula C27H24FIN4O4 and a molecular weight of 614.42 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 147159376
• Molecular Formula: C27H24FIN4O4
• Molecular Weight: 614.42 g/mol
• Exact Mass: 614.08
• IUPAC Name: 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
• SMILES: CC(=O)Cc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C27H24FIN4O4/c1-14(34)11-16-5-4-6-19(12-16)32-23-15(2)25(35)31(3)24(30-21-10-7-17(29)13-20(21)28)22(23)26(36)33(27(32)37)18-8-9-18/h4-7,10,12-13,18,30H,8-9,11H2,1-3H3
• InChIKey: BVNJORKMEKUTBK-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 95.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.42
LogP ≤ 5	4.11
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 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione (CID 147159376) is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione.

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

The canonical SMILES for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione is CC(=O)Cc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.

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

The InChIKey is BVNJORKMEKUTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FIN4O4/c1-14(34)11-16-5-4-6-19(12-16)32-23-15(2)25(35)31(3)24(30-21-10-7-17(29)13-20(21)28)22(23)26(36)33(27(32)37)18-8-9-18/h4-7,10,12-13,18,30H,8-9,11H2,1-3H3.

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

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 614.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 147159376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).