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Chemical ID: 4333194
Chemical ID:
4333194
Name [?]:
5-[(3,5-dichloro-4-ethoxy-phenyl)methylene]-1-phenyl-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CCOc1c(cc(cc1Cl)C=C2C(=O)NC(=O)N(C2=O)c3ccccc3)Cl
InChi [?]:
InChI=1/C19H14Cl2N2O4/c1-2-27-16-14(20)9-11(10-15(16)21)8-13-17(24)22-19(26)23(18(13)25)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,22,26,11,6,8,7,21,12,5,9,4,13,19,16,27,10,15,18,14,20,17,3/E:(4,5)(6,7)(9,10)(14,15)(20,21)/rA:27nCCOCCCCCCClCCCONCONCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;w11;s12;d13;s13;s15;d16;s16;s12s18;d19;s18;s21;d22;s23;d24;d21s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14Cl2N2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4401 |
Area: | 583.735 |
Solvation: | -4.15324 |
Coulombic: | -57.0428 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 405.231 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.98 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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