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Chemical ID: 5875824
Chemical ID:
5875824
Name [?]:
3-(2,6-dimethylphenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-1-pentyl-urea
SMILES [?]:
CCCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)C(=O)Nc4c(cccc4C)C
InChi [?]:
InChI=1/C32H38N4O2/c1-7-8-11-19-35(32(38)34-29-22(3)13-12-14-23(29)4)25(6)30-33-28-16-10-9-15-27(28)31(37)36(30)26-18-17-21(2)24(5)20-26/h9-10,12-18,20,25H,7-8,11,19H2,1-6H3,(H,34,38)
InChi Info:
AuxInfo=1/1/N:1,27,37,38,26,8,2,3,14,13,4,34,35,33,15,12,22,21,5,25,23,36,32,24,7,20,16,11,31,9,17,28,10,30,6,19,18,29/E:(3,4)(13,14)(22,23)/rA:38cCCCCCNCCCNCCCCCCCONCCCCCCCCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s7;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s9s17;s19;s20;d21;s22;d23;d20s24;s24;s23;s6;d28;s28;s30;s31;d32;s33;d34;d31s35;s36;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H38N4O2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.2334 |
Area: | 727.726 |
Solvation: | -2.95973 |
Coulombic: | -55.9421 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 510.67 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.93 |
LogP (Chemaxon): | 6.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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