3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one

C13H13FIN3O — CID 66340508

IUPAC3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNc1ccc(F)cc1
InChIInChI=1S/C13H13FIN3O/c1-9-17-8-12(15)13(19)18(9)7-6-16-11-4-2-10(14)3-5-11/h2-5,8,16H,6-7H2,1H3
InChIKeySFTUFZKTWIJREP-UHFFFAOYSA-N
MW373.17 g/mol
LogP2.41
Rot. Bonds4

About 3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one

3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340508) has the molecular formula C13H13FIN3O and a molecular weight of 373.17 g/mol. Its IUPAC name is 3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340508
Molecular FormulaC13H13FIN3O
Molecular Weight373.17 g/mol
Exact Mass373.01
IUPAC Name3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNc1ccc(F)cc1
InChIInChI=1S/C13H13FIN3O/c1-9-17-8-12(15)13(19)18(9)7-6-16-11-4-2-10(14)3-5-11/h2-5,8,16H,6-7H2,1H3
InChIKeySFTUFZKTWIJREP-UHFFFAOYSA-N
XLogP2.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340508) is 3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCNc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is SFTUFZKTWIJREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FIN3O/c1-9-17-8-12(15)13(19)18(9)7-6-16-11-4-2-10(14)3-5-11/h2-5,8,16H,6-7H2,1H3.
What are the key properties of 3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 373.17 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).