Chemical ID: 6637497

c1ccc(cc1)CN2C=NC3C2N=C(N=C3N)Cl
Chemical ID:
6637497
Name [?]:
9-benzyl-2-chloro-4,5-dihydropurin-6-amine
SMILES [?]:
c1ccc(cc1)CN2C=NC3C2N=C(N=C3N)Cl
InChi [?]:
InChI=1/C12H12ClN5/c13-12-16-10(14)9-11(17-12)18(7-15-9)6-8-4-2-1-3-5-8/h1-5,7,9,11H,6H2,(H2,14,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,9,4,11,16,12,14,18,17,10,15,13,8/E:(2,3)(4,5)/rA:18cCCCCCCCNCNCCNCNCNCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8s11;s12;d13;s14;s11d15;s16;s14;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12ClN5
All Atoms:18
Heavy Atoms:18
Chiral Atoms:2
ZAP Information [?]
Total:9.18098
Area:437.874
Solvation:-1.76587
Coulombic:-44.4802
Bond Count [?]
All:20
Single:14
Double:6
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:261.71
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:1.44
LogP (Chemaxon):2.68

Name Annotations

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Descriptor Annotations

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