5-(4-Hydroxy-3,5-dimethoxybenzyl)-uracil - CAS 21253-60-1

Catalog:	BB063616
Product Name:	5-(4-Hydroxy-3,5-dimethoxybenzyl)-uracil
CAS:	21253-60-1
Synonyms:	5-[(4-Hydroxy-3,5-dimethoxyphenyl)methyl]-2,4(1H,3H)-pyrimidinedione

Technical Data

IUPAC Name:	5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
Description:	5-(4-Hydroxy-3,5-dimethoxybenzyl)-uracil has been used as a reactant for the preparation of Trimethoprim (T795615), an antibacterial agent.
Molecular Weight:	278.26
Molecular Formula:	C13H14N2O5
Canonical SMILES:	COC1=CC(=CC(=C1O)OC)CC2=CNC(=O)NC2=O
InChI:	InChI=1S/C13H14N2O5/c1-19-9-4-7(5-10(20-2)11(9)16)3-8-6-14-13(18)15-12(8)17/h4-6,16H,3H2,1-2H3,(H2,14,15,17,18)
InChI Key:	GJSFSLHCFDZEEE-UHFFFAOYSA-N
Melting Point:	224-228°C
Solubility:	DMSO (Slightly), Methanol (Slightly, Heated)
Appearance:	Off-White Solid
Storage:	Hygroscopic, -20°C Freezer, Under inert atmosphere
References:	Roth, B., et. al. J. Med. Chem., 23, 379 (1980).

Complexity:	409
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	278.09027155
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	278.09027155
Rotatable Bond Count:	4
Topological Polar Surface Area:	96.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5