5-iodo-3-(2-methylbutyl)pyrimidin-4-one

C9H13IN2O — CID 66310554

IUPAC5-iodo-3-(2-methylbutyl)pyrimidin-4-one
SMILESCCC(C)Cn1cncc(I)c1=O
InChIInChI=1S/C9H13IN2O/c1-3-7(2)5-12-6-11-4-8(10)9(12)13/h4,6-7H,3,5H2,1-2H3
InChIKeyHTKIQXYRVZMCAW-UHFFFAOYSA-N
MW292.12 g/mol
LogP1.89
Rot. Bonds3

About 5-iodo-3-(2-methylbutyl)pyrimidin-4-one

5-iodo-3-(2-methylbutyl)pyrimidin-4-one (PubChem CID 66310554) has the molecular formula C9H13IN2O and a molecular weight of 292.12 g/mol. Its IUPAC name is 5-iodo-3-(2-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(2-methylbutyl)pyrimidin-4-one
PubChem CID66310554
Molecular FormulaC9H13IN2O
Molecular Weight292.12 g/mol
Exact Mass292.01
IUPAC Name5-iodo-3-(2-methylbutyl)pyrimidin-4-one
SMILESCCC(C)Cn1cncc(I)c1=O
InChIInChI=1S/C9H13IN2O/c1-3-7(2)5-12-6-11-4-8(10)9(12)13/h4,6-7H,3,5H2,1-2H3
InChIKeyHTKIQXYRVZMCAW-UHFFFAOYSA-N
XLogP1.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 51.89
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-(2-methylbutyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(2-methylbutyl)pyrimidin-4-one (CID 66310554) is 5-iodo-3-(2-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(2-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(2-methylbutyl)pyrimidin-4-one is CCC(C)Cn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-(2-methylbutyl)pyrimidin-4-one?
The InChIKey is HTKIQXYRVZMCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O/c1-3-7(2)5-12-6-11-4-8(10)9(12)13/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 5-iodo-3-(2-methylbutyl)pyrimidin-4-one?
5-iodo-3-(2-methylbutyl)pyrimidin-4-one has a molecular weight of 292.12 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(2-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 66310554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).