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Chemical ID: 4335034
Chemical ID:
4335034
Name [?]:
5-[(3-bromo-4-dimethylamino-phenyl)methylene]-1-phenyl-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CN(C)c1ccc(cc1Br)C=C2C(=O)NC(=O)N(C2=O)c3ccccc3
InChi [?]:
InChI=1/C19H16BrN3O3/c1-22(2)16-9-8-12(11-15(16)20)10-14-17(24)21-19(26)23(18(14)25)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,24,26)
InChi Info:
AuxInfo=1/1/N:1,3,24,23,25,22,26,6,5,11,8,7,21,12,9,4,13,19,16,10,15,2,18,14,20,17/E:(1,2)(4,5)(6,7)/rA:26nCNCCCCCCCBrCCCONCONCOCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s7;w11;s12;d13;s13;s15;d16;s16;s12s18;d19;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrN3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0404 |
Area: | 551.241 |
Solvation: | -3.74065 |
Coulombic: | -54.8379 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 414.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.41 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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