4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid

C8H8N2O5 — CID 90856795

IUPAC4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid
SMILESO=C(OO)c1cc(=O)n2c(n1)COCC2
InChIInChI=1S/C8H8N2O5/c11-7-3-5(8(12)15-13)9-6-4-14-2-1-10(6)7/h3,13H,1-2,4H2
InChIKeyLRPXJQXBPZOYEV-UHFFFAOYSA-N
MW212.16 g/mol
LogP-0.60
Rot. Bonds1

About 4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid

4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid (PubChem CID 90856795) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is 4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid.

Molecular Properties

Compound Name4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid
PubChem CID90856795
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid
SMILESO=C(OO)c1cc(=O)n2c(n1)COCC2
InChIInChI=1S/C8H8N2O5/c11-7-3-5(8(12)15-13)9-6-4-14-2-1-10(6)7/h3,13H,1-2,4H2
InChIKeyLRPXJQXBPZOYEV-UHFFFAOYSA-N
XLogP-0.60
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 90871963
4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxylic acid
CID 90882254
4-Oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid
CID 90992138
4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 91135937
9-oxo-6,7-dihydro-4H-pyrimido[2,1-c][1,4]oxazine-2-carboxylic acid
CID 91278966
4,6,7,9-Tetrahydropyrimido[2,1-c][1,4]oxazine-2-carboxylic acid
CID 91313591
9,9-Dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxylic acid
CID 91584933

Frequently Asked Questions

What is the IUPAC name of 4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid?
The IUPAC name of 4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid (CID 90856795) is 4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid.
What is the SMILES notation for 4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid?
The canonical SMILES for 4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid is O=C(OO)c1cc(=O)n2c(n1)COCC2.
What is the InChIKey of 4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid?
The InChIKey is LRPXJQXBPZOYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c11-7-3-5(8(12)15-13)9-6-4-14-2-1-10(6)7/h3,13H,1-2,4H2.
What are the key properties of 4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid?
4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid has a molecular weight of 212.16 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboperoxoic acid is sourced from PubChem (CID 90856795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).