3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one

C9H13IN2O2 — CID 66343154

IUPAC3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCCO
InChIInChI=1S/C9H13IN2O2/c1-7-11-6-8(10)9(14)12(7)4-2-3-5-13/h6,13H,2-5H2,1H3
InChIKeyGPYCJZOOWJGFHE-UHFFFAOYSA-N
MW308.12 g/mol
LogP0.93
Rot. Bonds4

About 3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one

3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66343154) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID66343154
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Name3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCCO
InChIInChI=1S/C9H13IN2O2/c1-7-11-6-8(10)9(14)12(7)4-2-3-5-13/h6,13H,2-5H2,1H3
InChIKeyGPYCJZOOWJGFHE-UHFFFAOYSA-N
XLogP0.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one (CID 66343154) is 3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCCCO.
What is the InChIKey of 3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is GPYCJZOOWJGFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2/c1-7-11-6-8(10)9(14)12(7)4-2-3-5-13/h6,13H,2-5H2,1H3.
What are the key properties of 3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one?
3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 308.12 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66343154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).