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Chemical ID: 4533305
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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