1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one

C13H11IN2O2 — CID 114217413

IUPAC1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one
SMILESCc1ccn(CC(=O)c2ccc(I)cc2)c(=O)n1
InChIInChI=1S/C13H11IN2O2/c1-9-6-7-16(13(18)15-9)8-12(17)10-2-4-11(14)5-3-10/h2-7H,8H2,1H3
InChIKeyOTCZZGXLKVRJCY-UHFFFAOYSA-N
MW354.15 g/mol
LogP2.04
Rot. Bonds3

About 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one

1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one (PubChem CID 114217413) has the molecular formula C13H11IN2O2 and a molecular weight of 354.15 g/mol. Its IUPAC name is 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one
PubChem CID114217413
Molecular FormulaC13H11IN2O2
Molecular Weight354.15 g/mol
Exact Mass353.99
IUPAC Name1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one
SMILESCc1ccn(CC(=O)c2ccc(I)cc2)c(=O)n1
InChIInChI=1S/C13H11IN2O2/c1-9-6-7-16(13(18)15-9)8-12(17)10-2-4-11(14)5-3-10/h2-7H,8H2,1H3
InChIKeyOTCZZGXLKVRJCY-UHFFFAOYSA-N
XLogP2.04
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 52.04
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 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one?
The IUPAC name of 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one (CID 114217413) is 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one?
The canonical SMILES for 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one is Cc1ccn(CC(=O)c2ccc(I)cc2)c(=O)n1.
What is the InChIKey of 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one?
The InChIKey is OTCZZGXLKVRJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O2/c1-9-6-7-16(13(18)15-9)8-12(17)10-2-4-11(14)5-3-10/h2-7H,8H2,1H3.
What are the key properties of 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one?
1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one has a molecular weight of 354.15 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one is sourced from PubChem (CID 114217413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).