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Chemical ID: 3943303
Chemical ID:
3943303
Name [?]:
2-(5-benzyl-4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanyl-N,N-diisopropyl-acetamide
SMILES [?]:
Cc1c(c(nc(n1)SCC(=O)N(C(C)C)C(C)C)O)Cc2ccccc2
InChi [?]:
InChI=1/C20H27N3O2S/c1-13(2)23(14(3)4)18(24)12-26-20-21-15(5)17(19(25)22-20)11-16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3,(H,21,22,25)
InChi Info:
AuxInfo=1/1/N:14,15,17,18,1,24,23,25,22,26,20,9,13,16,2,21,3,10,4,6,7,5,12,11,19,8/E:(1,2,3,4)(7,8)(9,10)(13,14)/rA:26nCCCCNCNSCCONCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;s13;s12;s16;s16;s4;s3;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6898 |
Area: | 596.854 |
Solvation: | -3.2315 |
Coulombic: | -45.4368 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 373.513 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.77 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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