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Chemical ID: 4614194
Chemical ID:
4614194
Name [?]:
5-[(4-benzyloxyphenyl)methylene]-1-(2-fluorophenyl)-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)C=C3C(=O)NC(=O)N(C3=O)c4ccccc4F
InChi [?]:
InChI=1/C24H17FN2O4/c25-20-8-4-5-9-21(20)27-23(29)19(22(28)26-24(27)30)14-16-10-12-18(13-11-16)31-15-17-6-2-1-3-7-17/h1-14H,15H2,(H,26,28,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,28,27,3,5,29,26,11,13,10,14,15,7,12,4,9,16,30,25,17,23,20,31,19,22,18,24,21,8/E:(2,3)(6,7)(10,11)(12,13)/rA:31nCCCCCCCOCCCCCCCCCONCONCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;d17;s17;s19;d20;s20;s16s22;d23;s22;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17FN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2435 |
Area: | 621.419 |
Solvation: | -5.29195 |
Coulombic: | -61.4955 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.28 |
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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