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

C9H11ClN2O2 — CID 114582250

IUPAC6-chloro-3-(oxan-4-yl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1C1CCOCC1
InChIInChI=1S/C9H11ClN2O2/c10-8-5-9(13)12(6-11-8)7-1-3-14-4-2-7/h5-7H,1-4H2
InChIKeyXMPFRVVLKIZLAK-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.25
Rot. Bonds1

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

6-chloro-3-(oxan-4-yl)pyrimidin-4-one (PubChem CID 114582250) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 6-chloro-3-(oxan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(oxan-4-yl)pyrimidin-4-one
PubChem CID114582250
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name6-chloro-3-(oxan-4-yl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1C1CCOCC1
InChIInChI=1S/C9H11ClN2O2/c10-8-5-9(13)12(6-11-8)7-1-3-14-4-2-7/h5-7H,1-4H2
InChIKeyXMPFRVVLKIZLAK-UHFFFAOYSA-N
XLogP1.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(oxan-4-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(oxan-4-yl)pyrimidin-4-one (CID 114582250) is 6-chloro-3-(oxan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(oxan-4-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(oxan-4-yl)pyrimidin-4-one is O=c1cc(Cl)ncn1C1CCOCC1.
What is the InChIKey of 6-chloro-3-(oxan-4-yl)pyrimidin-4-one?
The InChIKey is XMPFRVVLKIZLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c10-8-5-9(13)12(6-11-8)7-1-3-14-4-2-7/h5-7H,1-4H2.
What are the key properties of 6-chloro-3-(oxan-4-yl)pyrimidin-4-one?
6-chloro-3-(oxan-4-yl)pyrimidin-4-one has a molecular weight of 214.65 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(oxan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 114582250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).