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

C8H7N3O3 — CID 175812844

IUPACspiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one
SMILESO=C1Nc2ncncc2C2(COC2)O1
InChIInChI=1S/C8H7N3O3/c12-7-11-6-5(1-9-4-10-6)8(14-7)2-13-3-8/h1,4H,2-3H2,(H,9,10,11,12)
InChIKeyHWCKQASWXQRLOM-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.26
Rot. Bonds

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

spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one (PubChem CID 175812844) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one.

Molecular Properties

Compound Namespiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one
PubChem CID175812844
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Namespiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one
SMILESO=C1Nc2ncncc2C2(COC2)O1
InChIInChI=1S/C8H7N3O3/c12-7-11-6-5(1-9-4-10-6)8(14-7)2-13-3-8/h1,4H,2-3H2,(H,9,10,11,12)
InChIKeyHWCKQASWXQRLOM-UHFFFAOYSA-N
XLogP0.26
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one?
The IUPAC name of spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one (CID 175812844) is spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one.
What is the SMILES notation for spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one?
The canonical SMILES for spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one is O=C1Nc2ncncc2C2(COC2)O1.
What is the InChIKey of spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one?
The InChIKey is HWCKQASWXQRLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c12-7-11-6-5(1-9-4-10-6)8(14-7)2-13-3-8/h1,4H,2-3H2,(H,9,10,11,12).
What are the key properties of spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one?
spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one has a molecular weight of 193.16 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1H-pyrimido[4,5-d][1,3]oxazine-4,3'-oxetane]-2-one is sourced from PubChem (CID 175812844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).