8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide

C15H13FIN3O2 — CID 15945281

IUPAC8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide
SMILESCc1cc(C)[n+](-c2ccc(F)cc2)c2[nH]c(=O)[nH]c(=O)c12.[I-]
InChIInChI=1S/C15H12FN3O2.HI/c1-8-7-9(2)19(11-5-3-10(16)4-6-11)13-12(8)14(20)18-15(21)17-13;/h3-7H,1-2H3,(H,18,20,21);1H
InChIKeyLPKSQMIIMDPLLF-UHFFFAOYSA-N
MW413.19 g/mol
LogP-1.75
Rot. Bonds1

About 8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide

8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide (PubChem CID 15945281) has the molecular formula C15H13FIN3O2 and a molecular weight of 413.19 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide.

Molecular Properties

Compound Name8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide
PubChem CID15945281
Molecular FormulaC15H13FIN3O2
Molecular Weight413.19 g/mol
Exact Mass413.00
IUPAC Name8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide
SMILESCc1cc(C)[n+](-c2ccc(F)cc2)c2[nH]c(=O)[nH]c(=O)c12.[I-]
InChIInChI=1S/C15H12FN3O2.HI/c1-8-7-9(2)19(11-5-3-10(16)4-6-11)13-12(8)14(20)18-15(21)17-13;/h3-7H,1-2H3,(H,18,20,21);1H
InChIKeyLPKSQMIIMDPLLF-UHFFFAOYSA-N
XLogP-1.75
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide?
The IUPAC name of 8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide (CID 15945281) is 8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide.
What is the SMILES notation for 8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide?
The canonical SMILES for 8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide is Cc1cc(C)[n+](-c2ccc(F)cc2)c2[nH]c(=O)[nH]c(=O)c12.[I-].
What is the InChIKey of 8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide?
The InChIKey is LPKSQMIIMDPLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2.HI/c1-8-7-9(2)19(11-5-3-10(16)4-6-11)13-12(8)14(20)18-15(21)17-13;/h3-7H,1-2H3,(H,18,20,21);1H.
What are the key properties of 8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide?
8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide has a molecular weight of 413.19 g/mol, XLogP of -1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-5,7-dimethyl-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide is sourced from PubChem (CID 15945281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).