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Chemical ID: 4415750
Chemical ID:
4415750
Name [?]:
1-(4-ethylphenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CCc1ccc(cc1)N2C(=O)C(=Cc3ccccc3OCc4ccc(cc4)F)C(=O)NC2=O
InChi [?]:
InChI=1/C26H21FN2O4/c1-2-17-9-13-21(14-10-17)29-25(31)22(24(30)28-26(29)32)15-19-5-3-4-6-23(19)33-16-18-7-11-20(27)12-8-18/h3-15H,2,16H2,1H3,(H,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,2,16,17,15,18,23,27,4,8,24,26,5,7,13,21,3,22,14,25,6,12,19,29,10,32,28,31,9,30,11,33,20/E:(7,8)(9,10)(11,12)(13,14)/rA:33nCCCCCCCCNCOCCCCCCCCOCCCCCCCFCONCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s25;s12;d29;s29;s9s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H21FN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4702 |
Area: | 669.044 |
Solvation: | -5.25594 |
Coulombic: | -61.509 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 444.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.09 |
LogP (Chemaxon): | 5.15 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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