7-Oxo-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine-2-carboxaldehyde - CAS 1003946-48-2

Catalog:	BB056707
Product Name:	7-Oxo-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine-2-carboxaldehyde
CAS:	1003946-48-2
Synonyms:	7,8-Dihydro-7-oxo-6H-pyrimido[5,4-b][1,4]oxazine-2-carboxaldehyde; 7-Oxo-6H,7H,8H-pyrimido[5,4-b][1,4]oxazine-2-carboxaldehyde

Technical Data

IUPAC Name:	7-oxo-8H-pyrimido[5,4-b][1,4]oxazine-2-carbaldehyde
Description:	7-Oxo-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine-2-carboxaldehyde was used as a reagent in the development and optimization of novel bacterial topoisomerase type II inhibitors which show potential for use in development of antimicrobial agents against drug resistant pseudomonas aeruginosa.
Molecular Weight:	179.13
Molecular Formula:	C7H5N3O3
Canonical SMILES:	C1C(=O)NC2=NC(=NC=C2O1)C=O
InChI:	InChI=1S/C7H5N3O3/c11-2-5-8-1-4-7(9-5)10-6(12)3-13-4/h1-2H,3H2,(H,8,9,10,12)
InChI Key:	LHXUUSNYHIVACU-UHFFFAOYSA-N
References:	Reck, F., et al. Bioorgan. Med. Chem., 22, 5392 (2014).

Complexity:	233
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.03309103
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	179.03309103
Rotatable Bond Count:	1
Topological Polar Surface Area:	81.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.7