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Chemical ID: 5875020
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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