3-butyl-5-iodo-6-methylpyrimidin-4-one

C9H13IN2O — CID 66339767

IUPAC3-butyl-5-iodo-6-methylpyrimidin-4-one
SMILESCCCCn1cnc(C)c(I)c1=O
InChIInChI=1S/C9H13IN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3
InChIKeyLVADEHWYNWNDAB-UHFFFAOYSA-N
MW292.12 g/mol
LogP1.96
Rot. Bonds3

About 3-butyl-5-iodo-6-methylpyrimidin-4-one

3-butyl-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66339767) has the molecular formula C9H13IN2O and a molecular weight of 292.12 g/mol. Its IUPAC name is 3-butyl-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-5-iodo-6-methylpyrimidin-4-one
PubChem CID66339767
Molecular FormulaC9H13IN2O
Molecular Weight292.12 g/mol
Exact Mass292.01
IUPAC Name3-butyl-5-iodo-6-methylpyrimidin-4-one
SMILESCCCCn1cnc(C)c(I)c1=O
InChIInChI=1S/C9H13IN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3
InChIKeyLVADEHWYNWNDAB-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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-butyl-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-butyl-5-iodo-6-methylpyrimidin-4-one (CID 66339767) is 3-butyl-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-butyl-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-butyl-5-iodo-6-methylpyrimidin-4-one is CCCCn1cnc(C)c(I)c1=O.
What is the InChIKey of 3-butyl-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is LVADEHWYNWNDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3.
What are the key properties of 3-butyl-5-iodo-6-methylpyrimidin-4-one?
3-butyl-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 292.12 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66339767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).