Chemical ID: 4806469

CCN1CCN(CC1)c2nc3c(n2Cc4ccccc4)c(=O)n(c(=O)n3C)C
Chemical ID:
4806469
Name [?]:
7-benzyl-8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
CCN1CCN(CC1)c2nc3c(n2Cc4ccccc4)c(=O)n(c(=O)n3C)C
InChi [?]:
InChI=1/C20H26N6O2/c1-4-24-10-12-25(13-11-24)19-21-17-16(18(27)23(3)20(28)22(17)2)26(19)14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,28,2,18,17,19,16,20,4,8,5,7,14,15,12,11,21,9,24,10,26,23,3,6,13,22,25/E:(6,7)(8,9)(10,11)(12,13)/rA:28nCCNCCNCCCNCCNCCCCCCCCONCONCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s10;d11;s9s12;s13;s14;s15;d16;s17;d18;d15s19;s12;d21;s21;s23;d24;s11s24;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H26N6O2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.6715
Area:573.525
Solvation:-2.66668
Coulombic:-61.9636
Bond Count [?]
All:31
Single:24
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:382.46
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.98
LogP (Chemaxon):3.51

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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