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Chemical ID: 5993801
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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