6-chloro-3-(oxolan-3-yl)pyrimidin-4-one

C8H9ClN2O2 — CID 114582070

IUPAC6-chloro-3-(oxolan-3-yl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1C1CCOC1
InChIInChI=1S/C8H9ClN2O2/c9-7-3-8(12)11(5-10-7)6-1-2-13-4-6/h3,5-6H,1-2,4H2
InChIKeyYZVQDZPJKFGREY-UHFFFAOYSA-N
MW200.62 g/mol
LogP0.86
Rot. Bonds1

About 6-chloro-3-(oxolan-3-yl)pyrimidin-4-one

6-chloro-3-(oxolan-3-yl)pyrimidin-4-one (PubChem CID 114582070) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is 6-chloro-3-(oxolan-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(oxolan-3-yl)pyrimidin-4-one
PubChem CID114582070
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Name6-chloro-3-(oxolan-3-yl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1C1CCOC1
InChIInChI=1S/C8H9ClN2O2/c9-7-3-8(12)11(5-10-7)6-1-2-13-4-6/h3,5-6H,1-2,4H2
InChIKeyYZVQDZPJKFGREY-UHFFFAOYSA-N
XLogP0.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(oxolan-3-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(oxolan-3-yl)pyrimidin-4-one (CID 114582070) is 6-chloro-3-(oxolan-3-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(oxolan-3-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(oxolan-3-yl)pyrimidin-4-one is O=c1cc(Cl)ncn1C1CCOC1.
What is the InChIKey of 6-chloro-3-(oxolan-3-yl)pyrimidin-4-one?
The InChIKey is YZVQDZPJKFGREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c9-7-3-8(12)11(5-10-7)6-1-2-13-4-6/h3,5-6H,1-2,4H2.
What are the key properties of 6-chloro-3-(oxolan-3-yl)pyrimidin-4-one?
6-chloro-3-(oxolan-3-yl)pyrimidin-4-one has a molecular weight of 200.62 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(oxolan-3-yl)pyrimidin-4-one is sourced from PubChem (CID 114582070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).