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Chemical ID: 5510455
Chemical ID:
5510455
Name [?]:
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)-acetamide
SMILES [?]:
Cc1cc(c(c(c1)C)NC(=O)CSc2nc(cc(n2)c3ccccc3)c4ccccc4)C
InChi [?]:
InChI=1/C27H25N3OS/c1-18-14-19(2)26(20(3)15-18)30-25(31)17-32-27-28-23(21-10-6-4-7-11-21)16-24(29-27)22-12-8-5-9-13-22/h4-16H,17H2,1-3H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,8,32,23,29,22,24,28,30,21,25,27,31,7,3,17,12,2,6,4,20,26,18,16,10,5,14,19,15,9,11,13/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(19,20)(21,22)(23,24)(28,29)/rA:32nCCCCCCCCNCOCSCNCCCNCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;d21;s22;d23;d20s24;s16;s26;d27;s28;d29;d26s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25N3OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9813 |
Area: | 694.652 |
Solvation: | -3.38501 |
Coulombic: | -35.2416 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.573 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.98 |
LogP (Chemaxon): | 6.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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