3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one

C11H16N2O2 — CID 116622773

IUPAC3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one
SMILESCC1(C)CCC(Cn2cnccc2=O)O1
InChIInChI=1S/C11H16N2O2/c1-11(2)5-3-9(15-11)7-13-8-12-6-4-10(13)14/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyHFOPHMDTCVBEQI-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.20
Rot. Bonds2

About 3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one

3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one (PubChem CID 116622773) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one
PubChem CID116622773
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one
SMILESCC1(C)CCC(Cn2cnccc2=O)O1
InChIInChI=1S/C11H16N2O2/c1-11(2)5-3-9(15-11)7-13-8-12-6-4-10(13)14/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyHFOPHMDTCVBEQI-UHFFFAOYSA-N
XLogP1.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one (CID 116622773) is 3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one is CC1(C)CCC(Cn2cnccc2=O)O1.
What is the InChIKey of 3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one?
The InChIKey is HFOPHMDTCVBEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2)5-3-9(15-11)7-13-8-12-6-4-10(13)14/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of 3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one?
3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one has a molecular weight of 208.26 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 116622773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).