3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one

C13H9Cl2IN2O2 — CID 66342271

IUPAC3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2IN2O2/c1-7-17-5-11(16)13(20)18(7)6-12(19)9-4-8(14)2-3-10(9)15/h2-5H,6H2,1H3
InChIKeyZGVNWGYNTDRKII-UHFFFAOYSA-N
MW423.04 g/mol
LogP3.35
Rot. Bonds3

About 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one

3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66342271) has the molecular formula C13H9Cl2IN2O2 and a molecular weight of 423.04 g/mol. Its IUPAC name is 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66342271
Molecular FormulaC13H9Cl2IN2O2
Molecular Weight423.04 g/mol
Exact Mass421.91
IUPAC Name3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2IN2O2/c1-7-17-5-11(16)13(20)18(7)6-12(19)9-4-8(14)2-3-10(9)15/h2-5H,6H2,1H3
InChIKeyZGVNWGYNTDRKII-UHFFFAOYSA-N
XLogP3.35
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.04
LogP ≤ 53.35
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-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66342271) is 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is ZGVNWGYNTDRKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2IN2O2/c1-7-17-5-11(16)13(20)18(7)6-12(19)9-4-8(14)2-3-10(9)15/h2-5H,6H2,1H3.
What are the key properties of 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 423.04 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66342271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).