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Chemical ID: 6127764
Chemical ID:
6127764
Name [?]:
1-[(4,6-dimethylpyrimidin-2-yl)amino-[2-(1H-indol-3-yl)ethylamino]methylene]-3-(3,4,5-trimethoxyphenyl)-urea
SMILES [?]:
Cc1cc(nc(n1)NC(=NC(=O)Nc2cc(c(c(c2)OC)OC)OC)NCCc3c[nH]c4c3cccc4)C
InChi [?]:
InChI=1/C27H31N7O4/c1-16-12-17(2)31-26(30-16)33-25(28-11-10-18-15-29-21-9-7-6-8-20(18)21)34-27(35)32-19-13-22(36-3)24(38-5)23(14-19)37-4/h6-9,12-15,29H,10-11H2,1-5H3,(H3,28,30,31,32,33,34,35)
InChi Info:
AuxInfo=1/1/N:1,38,21,25,23,35,36,34,37,28,27,3,19,15,30,2,4,29,14,33,32,18,16,17,9,6,11,26,31,7,5,13,8,10,12,20,24,22/E:(1,2)(3,4)(13,14)(16,17)(22,23)(30,31)(36,37)/rA:38nCCCCNCNNCNCONCCCCCCOCOCOCNCCCCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;w9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s16;s24;s9;s26;s27;s28;d29;s30;s31;s29s32;d33;s34;d35;d32s36;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N7O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9167 |
Area: | 775.085 |
Solvation: | -7.46045 |
Coulombic: | -95.6882 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 517.58 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.06 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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