Chemical ID: 4701874

CN1C(=O)C(C(=O)N(C1=O)C)CC(=O)c2ccc(cc2)Br
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue