2-(oxan-3-yl)-1H-pyrimidin-6-one

C9H12N2O2 — CID 63736684

IUPAC2-(oxan-3-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(C2CCCOC2)[nH]1
InChIInChI=1S/C9H12N2O2/c12-8-3-4-10-9(11-8)7-2-1-5-13-6-7/h3-4,7H,1-2,5-6H2,(H,10,11,12)
InChIKeyHCPJLHIIGFXWGE-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.66
Rot. Bonds1

About 2-(oxan-3-yl)-1H-pyrimidin-6-one

2-(oxan-3-yl)-1H-pyrimidin-6-one (PubChem CID 63736684) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(oxan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(oxan-3-yl)-1H-pyrimidin-6-one
PubChem CID63736684
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(oxan-3-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(C2CCCOC2)[nH]1
InChIInChI=1S/C9H12N2O2/c12-8-3-4-10-9(11-8)7-2-1-5-13-6-7/h3-4,7H,1-2,5-6H2,(H,10,11,12)
InChIKeyHCPJLHIIGFXWGE-UHFFFAOYSA-N
XLogP0.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(oxan-3-yl)-1H-pyrimidin-6-one (CID 63736684) is 2-(oxan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(oxan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(oxan-3-yl)-1H-pyrimidin-6-one is O=c1ccnc(C2CCCOC2)[nH]1.
What is the InChIKey of 2-(oxan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is HCPJLHIIGFXWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-8-3-4-10-9(11-8)7-2-1-5-13-6-7/h3-4,7H,1-2,5-6H2,(H,10,11,12).
What are the key properties of 2-(oxan-3-yl)-1H-pyrimidin-6-one?
2-(oxan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 180.21 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 63736684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).