Chemical ID: 5873609

CCCn1c(=O)c2ccccc2nc1C(CC)N(CCC)C(=O)Nc3cccc(c3)Br
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

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Descriptor Annotations

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