3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

C16H13FIN3O4 — CID 59717136

IUPAC3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCc1c(O)c2c(=O)n(-c3ccc(I)cc3F)c(=O)n(C)c2n(C)c1=O
InChIInChI=1S/C16H13FIN3O4/c1-7-12(22)11-13(19(2)14(7)23)20(3)16(25)21(15(11)24)10-5-4-8(18)6-9(10)17/h4-6,22H,1-3H3
InChIKeyHMJPGBPFZYHTIZ-UHFFFAOYSA-N
MW457.20 g/mol
LogP1.15
Rot. Bonds1

About 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59717136) has the molecular formula C16H13FIN3O4 and a molecular weight of 457.20 g/mol. Its IUPAC name is 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59717136
Molecular FormulaC16H13FIN3O4
Molecular Weight457.20 g/mol
Exact Mass456.99
IUPAC Name3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCc1c(O)c2c(=O)n(-c3ccc(I)cc3F)c(=O)n(C)c2n(C)c1=O
InChIInChI=1S/C16H13FIN3O4/c1-7-12(22)11-13(19(2)14(7)23)20(3)16(25)21(15(11)24)10-5-4-8(18)6-9(10)17/h4-6,22H,1-3H3
InChIKeyHMJPGBPFZYHTIZ-UHFFFAOYSA-N
XLogP1.15
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 59717136) is 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is Cc1c(O)c2c(=O)n(-c3ccc(I)cc3F)c(=O)n(C)c2n(C)c1=O.
What is the InChIKey of 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is HMJPGBPFZYHTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FIN3O4/c1-7-12(22)11-13(19(2)14(7)23)20(3)16(25)21(15(11)24)10-5-4-8(18)6-9(10)17/h4-6,22H,1-3H3.
What are the key properties of 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 457.20 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59717136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).