Chemical ID: 5993693

CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)COCc3ccccc3)C(=O)OC(C)C
Chemical ID:
5993693
Name [?]:
isopropyl 4-[3-(2-benzyloxyacetyl)aminophenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)COCc3ccccc3)C(=O)OC(C)C
InChi [?]:
InChI=1/C25H29N3O4S/c1-16(2)32-24(30)22-17(3)28(4)25(33)27-23(22)19-11-8-12-20(13-19)26-21(29)15-31-14-18-9-6-5-7-10-18/h5-13,16,23H,14-15H2,1-4H3,(H,26,29)(H,27,33)
InChi Info:
AuxInfo=1/1/N:32,33,1,9,25,24,26,12,23,27,11,13,15,21,19,31,2,22,10,14,17,3,4,28,6,16,5,8,18,29,20,30,7/E:(1,2)(6,7)(9,10)/rA:33cCCCCNCSNCCCCCCCNCOCOCCCCCCCCOOCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s3;d28;s28;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29N3O4S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:11.7846
Area:697.202
Solvation:-5.64541
Coulombic:-68.3802
Bond Count [?]
All:35
Single:25
Double:10
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:467.582
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.7
LogP (Chemaxon):2.78

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Descriptor Annotations

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