3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione

C29H27FIN3O3 — CID 157162721

About 3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 157162721) has the molecular formula C29H27FIN3O3 and a molecular weight of 611.46 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 157162721
• Molecular Formula: C29H27FIN3O3
• Molecular Weight: 611.46 g/mol
• Exact Mass: 611.11
• IUPAC Name: 3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
• SMILES: C=C(C)Cc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Cc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C29H27FIN3O3/c1-16(2)12-18-6-5-7-22(13-18)33-26-17(3)27(35)32(4)24(14-19-8-9-20(31)15-23(19)30)25(26)28(36)34(29(33)37)21-10-11-21/h5-9,13,15,21H,1,10-12,14H2,2-4H3
• InChIKey: AMOCXUSTRPIJMX-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 66.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.46
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione (CID 157162721) is 3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione.

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

The canonical SMILES for 3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione is C=C(C)Cc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Cc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.

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

The InChIKey is AMOCXUSTRPIJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FIN3O3/c1-16(2)12-18-6-5-7-22(13-18)33-26-17(3)27(35)32(4)24(14-19-8-9-20(31)15-23(19)30)25(26)28(36)34(29(33)37)21-10-11-21/h5-9,13,15,21H,1,10-12,14H2,2-4H3.

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

3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 611.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)methyl]-6,8-dimethyl-1-[3-(2-methylprop-2-enyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 157162721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).