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Chemical ID: 4368121
Chemical ID:
4368121
Name [?]:
5-[(2-methoxyphenyl)methylene]-1-[4-(p-tolylmethoxy)phenyl]-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1ccc(cc1)COc2ccc(cc2)N3C(=O)C(=Cc4ccccc4OC)C(=O)NC3=O
InChi [?]:
InChI=1/C26H22N2O5/c1-17-7-9-18(10-8-17)16-33-21-13-11-20(12-14-21)28-25(30)22(24(29)27-26(28)31)15-19-5-3-4-6-23(19)32-2/h3-15H,16H2,1-2H3,(H,27,29,31)
InChi Info:
AuxInfo=1/1/N:1,28,23,24,22,25,3,7,4,6,12,14,11,15,20,8,2,5,21,13,10,19,26,29,17,32,31,16,30,18,33,27,9/E:(7,8)(9,10)(11,12)(13,14)/rA:33nCCCCCCCCOCCCCCCNCOCCCCCCCCOCCONCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s26;s27;s19;d29;s29;s16s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.017 |
Area: | 673.952 |
Solvation: | -5.83181 |
Coulombic: | -64.1376 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.463 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.36 |
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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