Chemical ID: 5993801

CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Cc3ccccc3)C(=O)OCC(C)C)C
Chemical ID:
5993801
Name [?]:
isobutyl 1-ethyl-6-methyl-4-[3-(2-phenylacetyl)aminophenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Cc3ccccc3)C(=O)OCC(C)C)C
InChi [?]:
InChI=1/C26H31N3O3S/c1-5-29-18(4)23(25(31)32-16-17(2)3)24(28-26(29)33)20-12-9-13-21(15-20)27-22(30)14-19-10-7-6-8-11-19/h6-13,15,17,24H,5,14,16H2,1-4H3,(H,27,30)(H,28,33)
InChi Info:
AuxInfo=1/1/N:1,31,32,33,2,23,22,24,12,21,25,11,13,19,15,29,30,4,20,10,14,17,5,6,26,8,16,7,3,18,27,28,9/E:(2,3)(7,8)(10,11)/rA:33cCCNCCCNCSCCCCCCNCOCCCCCCCCOOCCCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s5;d26;s26;s28;s29;s30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H31N3O3S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:13.6916
Area:682.936
Solvation:-3.38183
Coulombic:-61.0489
Bond Count [?]
All:35
Single:25
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:465.609
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.66
LogP (Chemaxon):3.93

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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