Chemical ID: 5993689

CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)c3ccc(cc3)c4ccccc4)C(=O)OC(C)C
Chemical ID:
5993689
Name [?]:
isopropyl 1,6-dimethyl-4-[3-(4-phenylbenzoyl)aminophenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)c3ccc(cc3)c4ccccc4)C(=O)OC(C)C
InChi [?]:
InChI=1/C29H29N3O3S/c1-18(2)35-28(34)25-19(3)32(4)29(36)31-26(25)23-11-8-12-24(17-23)30-27(33)22-15-13-21(14-16-22)20-9-6-5-7-10-20/h5-18,26H,1-4H3,(H,30,33)(H,31,36)
InChi Info:
AuxInfo=1/1/N:35,36,1,9,28,27,29,12,26,30,11,13,21,23,20,24,15,34,2,25,22,19,10,14,3,4,17,31,6,16,5,8,18,32,33,7/E:(1,2)(6,7)(9,10)(13,14)(15,16)/rA:36cCCCCNCSNCCCCCCCNCOCCCCCCCCCCCCCOOCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;d26;s27;d28;d25s29;s3;d31;s31;s33;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H29N3O3S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:14.981
Area:724.201
Solvation:-3.124
Coulombic:-63.6192
Bond Count [?]
All:39
Single:26
Double:13
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:499.625
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:6.16
LogP (Chemaxon):4.7

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