Chemical ID: 5875020

CCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)C)C(=O)Nc4cccc(c4)Br
Chemical ID:
5875020
Name [?]:
3-(3-bromophenyl)-1-ethyl-1-[1-[4-oxo-3-(p-tolyl)quinazolin-2-yl]ethyl]urea
SMILES [?]:
CCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)C)C(=O)Nc4cccc(c4)Br
InChi [?]:
InChI=1/C26H25BrN4O2/c1-4-30(26(33)28-20-9-7-8-19(27)16-20)18(3)24-29-23-11-6-5-10-22(23)25(32)31(24)21-14-12-17(2)13-15-21/h5-16,18H,4H2,1-3H3,(H,28,33)
InChi Info:
AuxInfo=1/1/N:1,23,5,2,11,10,29,30,28,12,9,19,21,18,22,32,20,4,31,27,17,13,8,6,14,24,33,26,7,3,16,15,25/E:(12,13)(14,15)/rA:33cCCNCCCNCCCCCCCONCCCCCCCCONCCCCCCBr/rB:s1;s2;s3;s4;s4;d6;s7;s8;d9;s10;d11;d8s12;s13;d14;s6s14;s16;s17;d18;s19;d20;d17s21;s20;s3;d24;s24;s26;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H25BrN4O2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:12.8151
Area:622.064
Solvation:-2.73646
Coulombic:-55.0756
Bond Count [?]
All:36
Single:24
Double:12
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:505.406
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.34
LogP (Chemaxon):6.02

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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