spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one

C9H9N3O2 — CID 175812542

IUPACspiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one
SMILESO=C1Nc2ncncc2C2(CCC2)O1
InChIInChI=1S/C9H9N3O2/c13-8-12-7-6(4-10-5-11-7)9(14-8)2-1-3-9/h4-5H,1-3H2,(H,10,11,12,13)
InChIKeyLFFSTHKAFAAYKI-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.42
Rot. Bonds

About spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one

spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one (PubChem CID 175812542) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one.

Molecular Properties

Compound Namespiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one
PubChem CID175812542
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Namespiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one
SMILESO=C1Nc2ncncc2C2(CCC2)O1
InChIInChI=1S/C9H9N3O2/c13-8-12-7-6(4-10-5-11-7)9(14-8)2-1-3-9/h4-5H,1-3H2,(H,10,11,12,13)
InChIKeyLFFSTHKAFAAYKI-UHFFFAOYSA-N
XLogP1.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one?
The IUPAC name of spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one (CID 175812542) is spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one.
What is the SMILES notation for spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one?
The canonical SMILES for spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one is O=C1Nc2ncncc2C2(CCC2)O1.
What is the InChIKey of spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one?
The InChIKey is LFFSTHKAFAAYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c13-8-12-7-6(4-10-5-11-7)9(14-8)2-1-3-9/h4-5H,1-3H2,(H,10,11,12,13).
What are the key properties of spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one?
spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one has a molecular weight of 191.19 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,1'-cyclobutane]-2-one is sourced from PubChem (CID 175812542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).