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

C11H15ClN2O2 — CID 114582022

IUPAC6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one
SMILESCC1(C)CCC(Cn2cnc(Cl)cc2=O)O1
InChIInChI=1S/C11H15ClN2O2/c1-11(2)4-3-8(16-11)6-14-7-13-9(12)5-10(14)15/h5,7-8H,3-4,6H2,1-2H3
InChIKeyLASURXLTFDTBQJ-UHFFFAOYSA-N
MW242.71 g/mol
LogP1.85
Rot. Bonds2

About 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one

6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one (PubChem CID 114582022) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one
PubChem CID114582022
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one
SMILESCC1(C)CCC(Cn2cnc(Cl)cc2=O)O1
InChIInChI=1S/C11H15ClN2O2/c1-11(2)4-3-8(16-11)6-14-7-13-9(12)5-10(14)15/h5,7-8H,3-4,6H2,1-2H3
InChIKeyLASURXLTFDTBQJ-UHFFFAOYSA-N
XLogP1.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one (CID 114582022) is 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one is CC1(C)CCC(Cn2cnc(Cl)cc2=O)O1.
What is the InChIKey of 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one?
The InChIKey is LASURXLTFDTBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-11(2)4-3-8(16-11)6-14-7-13-9(12)5-10(14)15/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one?
6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one has a molecular weight of 242.71 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).