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76988-36-8 | 5-Pyrimidinecarbonitrile, 2-amino-4-(2-benzoylphenyl)-
CAS No: 76988-36-8 Catalog No: AG00579V MDL No:
Product Description
Catalog Number:
AG00579V
Chemical Name:
5-Pyrimidinecarbonitrile, 2-amino-4-(2-benzoylphenyl)-
CAS Number:
76988-36-8
Molecular Formula:
C18H12N4O
Molecular Weight:
300.3141
IUPAC Name:
2-amino-4-(2-benzoylphenyl)pyrimidine-5-carbonitrile
InChI:
InChI=1S/C18H12N4O/c19-10-13-11-21-18(20)22-16(13)14-8-4-5-9-15(14)17(23)12-6-2-1-3-7-12/h1-9,11H,(H2,20,21,22)
InChI Key:
CDBDGQJXEZUYSN-UHFFFAOYSA-N
SMILES:
N#Cc1cnc(nc1c1ccccc1C(=O)c1ccccc1)N
Properties
Complexity:
465
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.101g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
300.321g/mol
Monoisotopic Mass:
300.101g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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