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

C9H12N2O2 — CID 3073823

IUPAC5-(oxan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1C1CCCCO1
InChIInChI=1S/C9H12N2O2/c12-9-7(5-10-6-11-9)8-3-1-2-4-13-8/h5-6,8H,1-4H2,(H,10,11,12)
InChIKeyMULKKJYTHBWMMQ-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.01
Rot. Bonds1

About 5-(oxan-2-yl)-1H-pyrimidin-6-one

5-(oxan-2-yl)-1H-pyrimidin-6-one (PubChem CID 3073823) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-(oxan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(oxan-2-yl)-1H-pyrimidin-6-one
PubChem CID3073823
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name5-(oxan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1C1CCCCO1
InChIInChI=1S/C9H12N2O2/c12-9-7(5-10-6-11-9)8-3-1-2-4-13-8/h5-6,8H,1-4H2,(H,10,11,12)
InChIKeyMULKKJYTHBWMMQ-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(oxan-2-yl)-1H-pyrimidin-6-one (CID 3073823) is 5-(oxan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(oxan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(oxan-2-yl)-1H-pyrimidin-6-one is O=c1[nH]cncc1C1CCCCO1.
What is the InChIKey of 5-(oxan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is MULKKJYTHBWMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-9-7(5-10-6-11-9)8-3-1-2-4-13-8/h5-6,8H,1-4H2,(H,10,11,12).
What are the key properties of 5-(oxan-2-yl)-1H-pyrimidin-6-one?
5-(oxan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 180.21 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 3073823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).