3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one

C8H7Cl2IN2O — CID 79173192

IUPAC3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(Cl)=CCl)c(=O)c1I
InChIInChI=1S/C8H7Cl2IN2O/c1-5-7(11)8(14)13(4-12-5)3-6(10)2-9/h2,4H,3H2,1H3
InChIKeyQYICVQBNMGXVFE-UHFFFAOYSA-N
MW344.97 g/mol
LogP2.48
Rot. Bonds2

About 3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one

3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 79173192) has the molecular formula C8H7Cl2IN2O and a molecular weight of 344.97 g/mol. Its IUPAC name is 3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID79173192
Molecular FormulaC8H7Cl2IN2O
Molecular Weight344.97 g/mol
Exact Mass343.90
IUPAC Name3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(Cl)=CCl)c(=O)c1I
InChIInChI=1S/C8H7Cl2IN2O/c1-5-7(11)8(14)13(4-12-5)3-6(10)2-9/h2,4H,3H2,1H3
InChIKeyQYICVQBNMGXVFE-UHFFFAOYSA-N
XLogP2.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.97
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one (CID 79173192) is 3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CC(Cl)=CCl)c(=O)c1I.
What is the InChIKey of 3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is QYICVQBNMGXVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2IN2O/c1-5-7(11)8(14)13(4-12-5)3-6(10)2-9/h2,4H,3H2,1H3.
What are the key properties of 3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one?
3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 344.97 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 79173192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).