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

C9H12N2O2 — CID 126857520

IUPAC3-(oxan-4-yl)pyrimidin-4-one
SMILESO=c1ccncn1C1CCOCC1
InChIInChI=1S/C9H12N2O2/c12-9-1-4-10-7-11(9)8-2-5-13-6-3-8/h1,4,7-8H,2-3,5-6H2
InChIKeyBJUDLSOANQKDMZ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.59
Rot. Bonds1

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

3-(oxan-4-yl)pyrimidin-4-one (PubChem CID 126857520) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(oxan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(oxan-4-yl)pyrimidin-4-one
PubChem CID126857520
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(oxan-4-yl)pyrimidin-4-one
SMILESO=c1ccncn1C1CCOCC1
InChIInChI=1S/C9H12N2O2/c12-9-1-4-10-7-11(9)8-2-5-13-6-3-8/h1,4,7-8H,2-3,5-6H2
InChIKeyBJUDLSOANQKDMZ-UHFFFAOYSA-N
XLogP0.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)pyrimidin-4-one?
The IUPAC name of 3-(oxan-4-yl)pyrimidin-4-one (CID 126857520) is 3-(oxan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 3-(oxan-4-yl)pyrimidin-4-one?
The canonical SMILES for 3-(oxan-4-yl)pyrimidin-4-one is O=c1ccncn1C1CCOCC1.
What is the InChIKey of 3-(oxan-4-yl)pyrimidin-4-one?
The InChIKey is BJUDLSOANQKDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-9-1-4-10-7-11(9)8-2-5-13-6-3-8/h1,4,7-8H,2-3,5-6H2.
What are the key properties of 3-(oxan-4-yl)pyrimidin-4-one?
3-(oxan-4-yl)pyrimidin-4-one has a molecular weight of 180.21 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 126857520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).