5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

C16H14FIN4O3 — CID 24965728

IUPAC5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21
InChIInChI=1S/C16H14FIN4O3/c1-21-13(24)7-12(20-11-3-2-9(18)6-10(11)17)14-15(21)19-8-22(4-5-23)16(14)25/h2-3,6-8,20,23H,4-5H2,1H3
InChIKeyBXWCMILXGIDJLA-UHFFFAOYSA-N
MW456.22 g/mol
LogP1.57
Rot. Bonds4

About 5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 24965728) has the molecular formula C16H14FIN4O3 and a molecular weight of 456.22 g/mol. Its IUPAC name is 5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID24965728
Molecular FormulaC16H14FIN4O3
Molecular Weight456.22 g/mol
Exact Mass456.01
IUPAC Name5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21
InChIInChI=1S/C16H14FIN4O3/c1-21-13(24)7-12(20-11-3-2-9(18)6-10(11)17)14-15(21)19-8-22(4-5-23)16(14)25/h2-3,6-8,20,23H,4-5H2,1H3
InChIKeyBXWCMILXGIDJLA-UHFFFAOYSA-N
XLogP1.57
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tak-733
CID 24963252
(r)-3-(2,3-Dihydroxypropoxy)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione
CID 24968572
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide
CID 11189634
(r)-5-(4-Bromo-2-fluorophenylamino)-3-(2,3-dihydroxypropyl)-6-fluoro-8-methylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione
CID 24963250
(s)-3-(2,3-Dihydroxypropyl)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione
CID 24963251
6-fluoro-5-(2-fluoro-4-iodophenylamino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 24963596
5-(2-fluoro-4-iodophenylamino)-3,8-dimethylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 24965727
(S)-3-(2,3-Dihydroxypropyl)-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 24965731
(R)-3-(2,3-Dihydroxypropyl)-5-(2-fluoro-4-iodophenylamino)-6,8-dimethylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 24966075
(S)-3-(2,3-Dihydroxypropyl)-5-(2-fluoro-4-iodophenylamino)-6,8-dimethylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 24966426
5-(2-Fluoro-4-iodophenylamino)-3-(2-hydroxyethyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione
CID 24966428
(s)-3-(2,4-Dihydroxybutyl)-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione
CID 24967882

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (CID 24965728) is 5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21.
What is the InChIKey of 5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is BXWCMILXGIDJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FIN4O3/c1-21-13(24)7-12(20-11-3-2-9(18)6-10(11)17)14-15(21)19-8-22(4-5-23)16(14)25/h2-3,6-8,20,23H,4-5H2,1H3.
What are the key properties of 5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 456.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24965728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).