1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione

C22H19FIN3O5 — CID 134174354

IUPAC1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1ccc(CN2C(=O)c3c(O)cc(=O)n(C)c3N(c3ccc(I)cc3F)C2O)cc1
InChIInChI=1S/C22H19FIN3O5/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/h3-10,22,28,31H,11H2,1-2H3
InChIKeyHVZRINQEQHDOFK-UHFFFAOYSA-N
MW551.31 g/mol
LogP2.91
Rot. Bonds4

About 1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione

1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 134174354) has the molecular formula C22H19FIN3O5 and a molecular weight of 551.31 g/mol. Its IUPAC name is 1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID134174354
Molecular FormulaC22H19FIN3O5
Molecular Weight551.31 g/mol
Exact Mass551.04
IUPAC Name1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1ccc(CN2C(=O)c3c(O)cc(=O)n(C)c3N(c3ccc(I)cc3F)C2O)cc1
InChIInChI=1S/C22H19FIN3O5/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/h3-10,22,28,31H,11H2,1-2H3
InChIKeyHVZRINQEQHDOFK-UHFFFAOYSA-N
XLogP2.91
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
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 1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 134174354) is 1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione is COc1ccc(CN2C(=O)c3c(O)cc(=O)n(C)c3N(c3ccc(I)cc3F)C2O)cc1.
What is the InChIKey of 1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is HVZRINQEQHDOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FIN3O5/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/h3-10,22,28,31H,11H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione?
1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 551.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-iodophenyl)-2,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 134174354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).