Chemical ID: 5993996

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Nc3c(cccc3C)C)C(=O)OCC)C
Chemical ID:
5993996
Name [?]:
ethyl 4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-1-ethyl-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Nc3c(cccc3C)C)C(=O)OCC)C
InChi [?]:
InChI=1/C25H30N4O3S/c1-6-29-17(5)20(23(30)32-7-2)22(28-25(29)33)18-11-13-19(14-12-18)26-24(31)27-21-15(3)9-8-10-16(21)4/h8-14,22H,6-7H2,1-5H3,(H,28,33)(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,32,26,27,33,2,31,23,24,22,11,15,12,14,25,21,4,10,13,5,20,6,28,17,8,16,19,7,3,29,18,30,9/E:(3,4)(9,10)(11,12)(13,14)(15,16)/rA:33cCCNCCCNCSCCCCCCNCONCCCCCCCCCOOCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s21;s5;d28;s28;s30;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H30N4O3S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:14.17
Area:685.577
Solvation:-2.96941
Coulombic:-73.9567
Bond Count [?]
All:35
Single:25
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:466.597
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:4.13
LogP (Chemaxon):2.98

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