3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one

C13H10FIN2O2 — CID 66342903

IUPAC3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(=O)c2ccccc2F)c(=O)c1I
InChIInChI=1S/C13H10FIN2O2/c1-8-12(15)13(19)17(7-16-8)6-11(18)9-4-2-3-5-10(9)14/h2-5,7H,6H2,1H3
InChIKeyBHULELNQCXPVFV-UHFFFAOYSA-N
MW372.14 g/mol
LogP2.18
Rot. Bonds3

About 3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one

3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66342903) has the molecular formula C13H10FIN2O2 and a molecular weight of 372.14 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66342903
Molecular FormulaC13H10FIN2O2
Molecular Weight372.14 g/mol
Exact Mass371.98
IUPAC Name3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(=O)c2ccccc2F)c(=O)c1I
InChIInChI=1S/C13H10FIN2O2/c1-8-12(15)13(19)17(7-16-8)6-11(18)9-4-2-3-5-10(9)14/h2-5,7H,6H2,1H3
InChIKeyBHULELNQCXPVFV-UHFFFAOYSA-N
XLogP2.18
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 52.18
H-Bond Donors ≤ 50
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-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one (CID 66342903) is 3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CC(=O)c2ccccc2F)c(=O)c1I.
What is the InChIKey of 3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is BHULELNQCXPVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FIN2O2/c1-8-12(15)13(19)17(7-16-8)6-11(18)9-4-2-3-5-10(9)14/h2-5,7H,6H2,1H3.
What are the key properties of 3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 372.14 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66342903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).