3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one

C9H14N2O2 — CID 79360231

IUPAC3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)(O)CCn1cnccc1=O
InChIInChI=1S/C9H14N2O2/c1-9(2,13)4-6-11-7-10-5-3-8(11)12/h3,5,7,13H,4,6H2,1-2H3
InChIKeyYZRPRFYURLPNRH-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.40
Rot. Bonds3

About 3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one

3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one (PubChem CID 79360231) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
PubChem CID79360231
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)(O)CCn1cnccc1=O
InChIInChI=1S/C9H14N2O2/c1-9(2,13)4-6-11-7-10-5-3-8(11)12/h3,5,7,13H,4,6H2,1-2H3
InChIKeyYZRPRFYURLPNRH-UHFFFAOYSA-N
XLogP0.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The IUPAC name of 3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one (CID 79360231) is 3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one is CC(C)(O)CCn1cnccc1=O.
What is the InChIKey of 3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The InChIKey is YZRPRFYURLPNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,13)4-6-11-7-10-5-3-8(11)12/h3,5,7,13H,4,6H2,1-2H3.
What are the key properties of 3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one has a molecular weight of 182.22 g/mol, XLogP of 0.40, 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)pyrimidin-4-one is sourced from PubChem (CID 79360231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).