Chemical ID: 4533305

Cc1cccc(c1)N2C(=O)C(=Cc3ccc(cc3)OCCBr)C(=O)NC2=O
Chemical ID:
4533305
Name [?]:
5-[[4-(2-bromoethoxy)phenyl]methylene]-1-(m-tolyl)hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1cccc(c1)N2C(=O)C(=Cc3ccc(cc3)OCCBr)C(=O)NC2=O
InChi [?]:
InChI=1/C20H17BrN2O4/c1-13-3-2-4-15(11-13)23-19(25)17(18(24)22-20(23)26)12-14-5-7-16(8-6-14)27-10-9-21/h2-8,11-12H,9-10H2,1H3,(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,14,18,15,17,21,20,7,12,2,13,6,16,11,23,9,26,22,25,8,24,10,27,19/E:(5,6)(7,8)/rA:27nCCCCCCCNCOCCCCCCCCOCCBrCONCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;s21;s11;d23;s23;s8s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17BrN2O4
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.89089
Area:584.204
Solvation:-4.7142
Coulombic:-55.5857
Bond Count [?]
All:29
Single:19
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:429.264
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.85
LogP (Chemaxon):3.6

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