5-iodo-3,6-dimethylpyrimidin-4-one

C6H7IN2O — CID 66342888

IUPAC5-iodo-3,6-dimethylpyrimidin-4-one
SMILESCc1ncn(C)c(=O)c1I
InChIInChI=1S/C6H7IN2O/c1-4-5(7)6(10)9(2)3-8-4/h3H,1-2H3
InChIKeyWQGHAPKAVNBLCU-UHFFFAOYSA-N
MW250.04 g/mol
LogP0.69
Rot. Bonds

About 5-iodo-3,6-dimethylpyrimidin-4-one

5-iodo-3,6-dimethylpyrimidin-4-one (PubChem CID 66342888) has the molecular formula C6H7IN2O and a molecular weight of 250.04 g/mol. Its IUPAC name is 5-iodo-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3,6-dimethylpyrimidin-4-one
PubChem CID66342888
Molecular FormulaC6H7IN2O
Molecular Weight250.04 g/mol
Exact Mass249.96
IUPAC Name5-iodo-3,6-dimethylpyrimidin-4-one
SMILESCc1ncn(C)c(=O)c1I
InChIInChI=1S/C6H7IN2O/c1-4-5(7)6(10)9(2)3-8-4/h3H,1-2H3
InChIKeyWQGHAPKAVNBLCU-UHFFFAOYSA-N
XLogP0.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 50.69
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 5-iodo-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 5-iodo-3,6-dimethylpyrimidin-4-one (CID 66342888) is 5-iodo-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 5-iodo-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 5-iodo-3,6-dimethylpyrimidin-4-one is Cc1ncn(C)c(=O)c1I.
What is the InChIKey of 5-iodo-3,6-dimethylpyrimidin-4-one?
The InChIKey is WQGHAPKAVNBLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O/c1-4-5(7)6(10)9(2)3-8-4/h3H,1-2H3.
What are the key properties of 5-iodo-3,6-dimethylpyrimidin-4-one?
5-iodo-3,6-dimethylpyrimidin-4-one has a molecular weight of 250.04 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 66342888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).