3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one

C11H17IN2O — CID 66341836

IUPAC3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCC(C)(C)C
InChIInChI=1S/C11H17IN2O/c1-8-13-7-9(12)10(15)14(8)6-5-11(2,3)4/h7H,5-6H2,1-4H3
InChIKeyLWUFXARFLXVYKV-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.59
Rot. Bonds2

About 3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one

3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66341836) has the molecular formula C11H17IN2O and a molecular weight of 320.17 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID66341836
Molecular FormulaC11H17IN2O
Molecular Weight320.17 g/mol
Exact Mass320.04
IUPAC Name3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCC(C)(C)C
InChIInChI=1S/C11H17IN2O/c1-8-13-7-9(12)10(15)14(8)6-5-11(2,3)4/h7H,5-6H2,1-4H3
InChIKeyLWUFXARFLXVYKV-UHFFFAOYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.59
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-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one (CID 66341836) is 3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCC(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is LWUFXARFLXVYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O/c1-8-13-7-9(12)10(15)14(8)6-5-11(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one?
3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 320.17 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66341836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).