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Chemical ID: 5272631
Chemical ID:
5272631
Name [?]:
4,6-dimethyl-N-(2-methyl-3,5-diazabicyclo[4.3.0]nona-2,4,10-trien-4-yl)-quinazolin-2-amine
SMILES [?]:
Cc1ccc2c(c1)c(nc(n2)Nc3nc(c4c(n3)CCC4)C)C
InChi [?]:
InChI=1/C18H19N5/c1-10-7-8-16-14(9-10)12(3)20-18(22-16)23-17-19-11(2)13-5-4-6-15(13)21-17/h7-9H,4-6H2,1-3H3,(H,19,20,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,22,23,20,21,19,3,4,7,2,15,8,16,6,17,5,13,10,14,9,18,11,12/rA:23nCCCCCCCCNCNNCNCCCNCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;d9;d5s10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s15;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0457 |
Area: | 492.989 |
Solvation: | -2.27899 |
Coulombic: | -33.9692 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 305.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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