3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one

C9H12N3O2+ — CID 163527563

IUPAC3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one
SMILESCc1ncc(N2CCCOC2=O)c[nH+]1
InChIInChI=1S/C9H11N3O2/c1-7-10-5-8(6-11-7)12-3-2-4-14-9(12)13/h5-6H,2-4H2,1H3/p+1
InChIKeyDQBOPEMMDXYIPM-UHFFFAOYSA-O
MW194.21 g/mol
LogP0.55
Rot. Bonds1

About 3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one

3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one (PubChem CID 163527563) has the molecular formula C9H12N3O2+ and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one
PubChem CID163527563
Molecular FormulaC9H12N3O2+
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one
SMILESCc1ncc(N2CCCOC2=O)c[nH+]1
InChIInChI=1S/C9H11N3O2/c1-7-10-5-8(6-11-7)12-3-2-4-14-9(12)13/h5-6H,2-4H2,1H3/p+1
InChIKeyDQBOPEMMDXYIPM-UHFFFAOYSA-O
XLogP0.55
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one?
The IUPAC name of 3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one (CID 163527563) is 3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one is Cc1ncc(N2CCCOC2=O)c[nH+]1.
What is the InChIKey of 3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one?
The InChIKey is DQBOPEMMDXYIPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N3O2/c1-7-10-5-8(6-11-7)12-3-2-4-14-9(12)13/h5-6H,2-4H2,1H3/p+1.
What are the key properties of 3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one?
3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one has a molecular weight of 194.21 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrimidin-1-ium-5-yl)-1,3-oxazinan-2-one is sourced from PubChem (CID 163527563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).