1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione

C22H17FIN3O5 — CID 118041708

IUPAC1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCOc1ccc(Cn2c(=O)c3c(O)cc(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1
InChIInChI=1S/C22H17FIN3O5/c1-25-18(29)10-17(28)19-20(25)27(16-8-5-13(24)9-15(16)23)22(31)26(21(19)30)11-12-3-6-14(32-2)7-4-12/h3-10,28H,11H2,1-2H3
InChIKeyOGBIOVBHIAZADY-UHFFFAOYSA-N
MW549.30 g/mol
LogP2.36
Rot. Bonds4

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

1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 118041708) has the molecular formula C22H17FIN3O5 and a molecular weight of 549.30 g/mol. Its IUPAC name is 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID118041708
Molecular FormulaC22H17FIN3O5
Molecular Weight549.30 g/mol
Exact Mass549.02
IUPAC Name1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCOc1ccc(Cn2c(=O)c3c(O)cc(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1
InChIInChI=1S/C22H17FIN3O5/c1-25-18(29)10-17(28)19-20(25)27(16-8-5-13(24)9-15(16)23)22(31)26(21(19)30)11-12-3-6-14(32-2)7-4-12/h3-10,28H,11H2,1-2H3
InChIKeyOGBIOVBHIAZADY-UHFFFAOYSA-N
XLogP2.36
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 118041708) is 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione is COc1ccc(Cn2c(=O)c3c(O)cc(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1.
What is the InChIKey of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is OGBIOVBHIAZADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FIN3O5/c1-25-18(29)10-17(28)19-20(25)27(16-8-5-13(24)9-15(16)23)22(31)26(21(19)30)11-12-3-6-14(32-2)7-4-12/h3-10,28H,11H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione?
1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 549.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-iodophenyl)-5-hydroxy-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 118041708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).