3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one

C10H15IN2O2 — CID 79359884

IUPAC3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCC(C)(C)O
InChIInChI=1S/C10H15IN2O2/c1-7-12-6-8(11)9(14)13(7)5-4-10(2,3)15/h6,15H,4-5H2,1-3H3
InChIKeyZAGNZWXFSYOUGJ-UHFFFAOYSA-N
MW322.15 g/mol
LogP1.32
Rot. Bonds3

About 3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one

3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 79359884) has the molecular formula C10H15IN2O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID79359884
Molecular FormulaC10H15IN2O2
Molecular Weight322.15 g/mol
Exact Mass322.02
IUPAC Name3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCC(C)(C)O
InChIInChI=1S/C10H15IN2O2/c1-7-12-6-8(11)9(14)13(7)5-4-10(2,3)15/h6,15H,4-5H2,1-3H3
InChIKeyZAGNZWXFSYOUGJ-UHFFFAOYSA-N
XLogP1.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 51.32
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-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one (CID 79359884) is 3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCC(C)(C)O.
What is the InChIKey of 3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is ZAGNZWXFSYOUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O2/c1-7-12-6-8(11)9(14)13(7)5-4-10(2,3)15/h6,15H,4-5H2,1-3H3.
What are the key properties of 3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one?
3-(3-hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 322.15 g/mol, XLogP of 1.32, 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-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 79359884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).