53681-32-6
5-BUTYL-1,3-DIMETHYL-6-PHENYL-1H-PYRROLO[2,3-D]PYRIMIDINE-2,4(3H,7H)-DIONE
Name5-BUTYL-1,3-DIMETHYL-6-PHENYL-1H-PYRROLO[2,3-D]PYRIMIDINE-2,4(3H,7H)-DIONE
1Identification
【Name】
5-BUTYL-1,3-DIMETHYL-6-PHENYL-1H-PYRROLO[2,3-D]PYRIMIDINE-2,4(3H,7H)-DIONE
【CAS】
【MDL】
MFCD01686872
【English Synonyms】
【Formula】
C18 H21 N3 O2
【MolWeight】
311.383
【Inchi】
InChI=1S/C18H21N3O2/c1-4-5-11-13-14-16(20(2)18(23)21(3)17(14)22)19-15(13)12-9-7-6-8-10-12/h6-10,19H,4-5,11H2,1-3H3
【InChIKey】
InChIKey=XHENNCPEXMMHDG-UHFFFAOYSA-N
【SMILES】
CCCCc1c2c([nH]c1c3ccccc3)n(c(=O)n(c2=O)C)C
【MOL File】
5-BUTYL-1,3-DIMETHYL….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-BUTYL-1,3-DIMETHYL-6-PHENYL-1H-PYRROLO[2,3-D]PYRIMIDINE-2,4(3H,7H)-DIONE.cml