3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one

C9H13IN2O2 — CID 79359552

IUPAC3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one
SMILESCC(C)(O)CCn1cncc(I)c1=O
InChIInChI=1S/C9H13IN2O2/c1-9(2,14)3-4-12-6-11-5-7(10)8(12)13/h5-6,14H,3-4H2,1-2H3
InChIKeyHDOWWKBBBHFBFR-UHFFFAOYSA-N
MW308.12 g/mol
LogP1.01
Rot. Bonds3

About 3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one

3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one (PubChem CID 79359552) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one
PubChem CID79359552
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Name3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one
SMILESCC(C)(O)CCn1cncc(I)c1=O
InChIInChI=1S/C9H13IN2O2/c1-9(2,14)3-4-12-6-11-5-7(10)8(12)13/h5-6,14H,3-4H2,1-2H3
InChIKeyHDOWWKBBBHFBFR-UHFFFAOYSA-N
XLogP1.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one (CID 79359552) is 3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one is CC(C)(O)CCn1cncc(I)c1=O.
What is the InChIKey of 3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one?
The InChIKey is HDOWWKBBBHFBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2/c1-9(2,14)3-4-12-6-11-5-7(10)8(12)13/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one?
3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one has a molecular weight of 308.12 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 79359552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).