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

C16H13ClFIN4O3 — CID 24968232

IUPAC6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)c(Cl)c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21
InChIInChI=1S/C16H13ClFIN4O3/c1-22-14-11(15(25)23(4-5-24)7-20-14)13(12(17)16(22)26)21-10-3-2-8(19)6-9(10)18/h2-3,6-7,21,24H,4-5H2,1H3
InChIKeyGCQDTBLUQZTLMS-UHFFFAOYSA-N
MW490.66 g/mol
LogP2.23
Rot. Bonds4

About 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 24968232) has the molecular formula C16H13ClFIN4O3 and a molecular weight of 490.66 g/mol. Its IUPAC name is 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID24968232
Molecular FormulaC16H13ClFIN4O3
Molecular Weight490.66 g/mol
Exact Mass489.97
IUPAC Name6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)c(Cl)c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21
InChIInChI=1S/C16H13ClFIN4O3/c1-22-14-11(15(25)23(4-5-24)7-20-14)13(12(17)16(22)26)21-10-3-2-8(19)6-9(10)18/h2-3,6-7,21,24H,4-5H2,1H3
InChIKeyGCQDTBLUQZTLMS-UHFFFAOYSA-N
XLogP2.23
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 52.23
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 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (CID 24968232) is 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is Cn1c(=O)c(Cl)c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21.
What is the InChIKey of 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is GCQDTBLUQZTLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFIN4O3/c1-22-14-11(15(25)23(4-5-24)7-20-14)13(12(17)16(22)26)21-10-3-2-8(19)6-9(10)18/h2-3,6-7,21,24H,4-5H2,1H3.
What are the key properties of 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 490.66 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxyethyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24968232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).