473997-02-3
3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE, 4,5-DIHYDRO-4-OXO-5-PHENYL-
Name3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE, 4,5-DIHYDRO-4-OXO-5-PHENYL-
1Identification
【Name】
3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE, 4,5-DIHYDRO-4-OXO-5-PHENYL-
【CAS】
【MDL】
MFCD17013026
【English Synonyms】
【Formula】
C13 H8 N4 O
【MolWeight】
236.233
【Inchi】
InChI=1S/C13H8N4O/c14-6-9-7-17(10-4-2-1-3-5-10)12-11(9)15-8-16-13(12)18/h1-5,7-8H,(H,15,16,18)
【InChIKey】
InChIKey=STVAOXXIBYBMQS-UHFFFAOYSA-N
【SMILES】
c1ccc(cc1)n2cc(c3c2c(=O)[nH]cn3)C#N
【MOL File】
3H-PYRROLO[3,2-D]PYR….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE, 4,5-DIHYDRO-4-OXO-5-PHENYL-.cml