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4-[(4-amino-6-chloropyrimidin-2-yl)amino]benzonitrile

4-[(4-amino-6-chloropyrimidin-2-yl)amino]benzonitrile

CAS: 1398507-08-8

Formula: C11H8ClN5

SMILES: NC1=CC(Cl)=NC(NC2=CC=C(C=C2)C#N)=N1

IUPAC: 4-[(4-amino-6-chloropyrimidin-2-yl)amino]benzonitrile

InChI: InChI=1S/C11H8ClN5/c12-9-5-10(14)17-11(16-9)15-8-3-1-7(6-13)2-4-8/h1-5H,(H3,14,15,16,17)

Composition: C (53.78%), H (3.28%), Cl (14.43%), N (28.51%)

Molar Mass: 245.67

Atom Count: 25

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 245.046823
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey WIFUACDBVMFQGM-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 67.76
Topological Polar Surface Area 87.62
Polarizability 24.2
Ring Count 2
Rotatable Bond Count 2

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