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Chemical ID: 4445876
Chemical ID:
4445876
Name [?]:
1-(3,4-dimethylphenyl)-5-[(6-methoxybenzo[1,3]dioxol-5-yl)methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1ccc(cc1C)N2C(=O)C(=Cc3cc4c(cc3OC)OCO4)C(=O)NC2=O
InChi [?]:
InChI=1/C21H18N2O6/c1-11-4-5-14(6-12(11)2)23-20(25)15(19(24)22-21(23)26)7-13-8-17-18(29-10-28-17)9-16(13)27-3/h4-9H,10H2,1-3H3,(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,8,21,3,4,6,13,15,18,23,2,7,14,5,12,19,16,17,25,10,28,27,9,26,11,29,20,24,22/rA:29nCCCCCCCCNCOCCCCCCCCOCOCOCONCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;s22;s16s23;s12;d25;s25;s9s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.86216 |
Area: | 579.698 |
Solvation: | -5.6303 |
Coulombic: | -70.2482 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 394.378 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.95 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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