2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5-[2-(1-ETHYLNAPHTHO[1,2-D]THIAZOL-2(3H)-YLIDENE)-1-[(1-ETHYLNAPHTHO[1,2-D]THIAZOL-2(3H)-YLIDENE)METHYL]ETHYLIDENE]-1,3-BIS(2-METHOXYETHYL)-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2067371

Structure

InChI Key RHJUONUPJMTLGP-UHFFFAOYSA-N
Smiles CCn1/c(=CC(=C2C(=O)N(CCOC)C(=O)N(CCOC)C2=O)/C=c/2sc3ccc4ccccc4c3n2CC)/sc2ccc3ccccc3c12
InChI
InChI=1S/C39H38N4O5S2/c1-5-40-32(49-30-17-15-25-11-7-9-13-28(25)35(30)40)23-27(34-37(44)42(19-21-47-3)39(46)43(38(34)45)20-22-48-4)24-33-41(6-2)36-29-14-10-8-12-26(29)16-18-31(36)50-33/h7-18,23-24H,5-6,19-22H2,1-4H3/b32-23-,33-24+

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H38N4O5S2
Molecular Weight 706.23
AlogP 7.62
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 82.63
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 28279-27-8
NORMAN SUSDAT
PubChem 119912
ChemSpider 4942689.0
CONTENTS