Chemical ID: 5993621

CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)Cc3ccccc3)C(=O)OCC(C)C
Chemical ID:
5993621
Name [?]:
isobutyl 1,6-dimethyl-4-[3-(2-phenylacetyl)aminophenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)Cc3ccccc3)C(=O)OCC(C)C
InChi [?]:
InChI=1/C25H29N3O3S/c1-16(2)15-31-24(30)22-17(3)28(4)25(32)27-23(22)19-11-8-12-20(14-19)26-21(29)13-18-9-6-5-7-10-18/h5-12,14,16,23H,13,15H2,1-4H3,(H,26,29)(H,27,32)
InChi Info:
AuxInfo=1/1/N:31,32,1,9,23,22,24,12,21,25,11,13,19,15,29,30,2,20,10,14,17,3,4,26,6,16,5,8,18,27,28,7/E:(1,2)(6,7)(9,10)/rA:32cCCCCNCSNCCCCCCCNCOCCCCCCCCOOCCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s3;d26;s26;s28;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29N3O3S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:13.1438
Area:664.869
Solvation:-3.47792
Coulombic:-60.7544
Bond Count [?]
All:34
Single:24
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:451.582
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.23
LogP (Chemaxon):3.59

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Descriptor Annotations

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