Chemical ID: 4614194

c1ccc(cc1)COc2ccc(cc2)C=C3C(=O)NC(=O)N(C3=O)c4ccccc4F
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue