4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one

C9H11ClN2O2 — CID 136678736

IUPAC4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(Cl)nc(C2CCOCC2)[nH]1
InChIInChI=1S/C9H11ClN2O2/c10-7-5-8(13)12-9(11-7)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyWUGGIPRGNMUVCS-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.32
Rot. Bonds1

About 4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one

4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136678736) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one
PubChem CID136678736
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(Cl)nc(C2CCOCC2)[nH]1
InChIInChI=1S/C9H11ClN2O2/c10-7-5-8(13)12-9(11-7)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyWUGGIPRGNMUVCS-UHFFFAOYSA-N
XLogP1.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one (CID 136678736) is 4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one is O=c1cc(Cl)nc(C2CCOCC2)[nH]1.
What is the InChIKey of 4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is WUGGIPRGNMUVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c10-7-5-8(13)12-9(11-7)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,11,12,13).
What are the key properties of 4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one?
4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 214.65 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136678736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).