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Chemical ID: 5873609
Chemical ID:
5873609
Name [?]:
3-(3-bromophenyl)-1-[1-(4-oxo-3-propyl-quinazolin-2-yl)propyl]-1-propyl-urea
SMILES [?]:
CCCn1c(=O)c2ccccc2nc1C(CC)N(CCC)C(=O)Nc3cccc(c3)Br
InChi [?]:
InChI=1/C24H29BrN4O2/c1-4-14-28(24(31)26-18-11-9-10-17(25)16-18)21(6-3)22-27-20-13-8-7-12-19(20)23(30)29(22)15-5-2/h7-13,16,21H,4-6,14-15H2,1-3H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:21,1,17,20,2,16,9,10,27,28,26,8,11,19,3,30,29,25,7,12,15,14,5,22,31,24,13,18,4,6,23/rA:31cCCCNCOCCCCCCNCCCCNCCCCONCCCCCCBr/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s4d13;s14;s15;s16;s15;s18;s19;s20;s18;d22;s22;s24;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29BrN4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.21 |
Area: | 662.522 |
Solvation: | -2.35308 |
Coulombic: | -56.1093 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 485.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.84 |
LogP (Chemaxon): | 5.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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