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264927-84-6 | 5-Pyrimidinecarbonitrile, 2-amino-4-phenyl-
CAS No: 264927-84-6 Catalog No: AG002TG3 MDL No:
Product Description
Catalog Number:
AG002TG3
Chemical Name:
5-Pyrimidinecarbonitrile, 2-amino-4-phenyl-
CAS Number:
264927-84-6
Molecular Formula:
C11H8N4
Molecular Weight:
196.2080
IUPAC Name:
2-amino-4-phenylpyrimidine-5-carbonitrile
InChI:
InChI=1S/C11H8N4/c12-6-9-7-14-11(13)15-10(9)8-4-2-1-3-5-8/h1-5,7H,(H2,13,14,15)
InChI Key:
JYBNISLZUQBVIK-UHFFFAOYSA-N
SMILES:
N#Cc1cnc(nc1c1ccccc1)N
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.075g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
196.213g/mol
Monoisotopic Mass:
196.075g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Identifying novel adenosine receptor ligands by simultaneous proteochemometric modeling of rat and human bioactivity data. | Journal of medicinal chemistry 20120823 |
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