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Chemical ID: 4701874
Chemical ID:
4701874
Name [?]:
5-[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
InChi [?]:
InChI=1/C14H13BrN2O4/c1-16-12(19)10(13(20)17(2)14(16)21)7-11(18)8-3-5-9(15)6-4-8/h3-6,10H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,16,20,17,19,12,15,18,5,13,3,6,9,21,2,8,14,4,7,10/E:(1,2)(3,4)(5,6)(12,13)(16,17)(19,20)/rA:21nCNCOCCONCOCCCOCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s6;s2s8;d9;s8;s5;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13BrN2O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.97266 |
Area: | 479.781 |
Solvation: | -4.02187 |
Coulombic: | -48.6084 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 353.168 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.73 |
LogP (Chemaxon): | 1.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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