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Chemical ID: 4701866
Chemical ID:
4701866
Name [?]:
5,5-bis[2-(4-bromophenyl)-2-oxo-ethyl]-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CN1C(=O)C(C(=O)N(C1=O)C)(CC(=O)c2ccc(cc2)Br)CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H18Br2N2O5/c1-25-19(29)22(20(30)26(2)21(25)31,11-17(27)13-3-7-15(23)8-4-13)12-18(28)14-5-9-16(24)10-6-14/h3-10H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,16,20,26,30,17,19,27,29,12,22,15,25,18,28,13,23,3,6,9,5,21,31,2,8,14,24,4,7,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)/rA:31nCNCOCCONCOCCCOCCCCCCBrCCOCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s6;s2s8;d9;s8;s5;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s5;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18Br2N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9671 |
Area: | 638.551 |
Solvation: | -4.99673 |
Coulombic: | -57.8953 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 550.197 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.29 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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