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Chemical ID: 5656458
Chemical ID:
5656458
Name [?]:
2-(4-amino-6-hydroxy-pyrimidin-2-yl)sulfanyl-N-(2-chloro-4,6-dimethyl-phenyl)-acetamide
SMILES [?]:
Cc1cc(c(c(c1)Cl)NC(=O)CSc2nc(cc(n2)O)N)C
InChi [?]:
InChI=1/C14H15ClN4O2S/c1-7-3-8(2)13(9(15)4-7)18-12(21)6-22-14-17-10(16)5-11(20)19-14/h3-5H,6H2,1-2H3,(H,18,21)(H3,16,17,19,20)
InChi Info:
AuxInfo=1/1/N:1,22,3,7,17,12,2,4,6,16,18,10,5,14,8,21,15,9,19,20,11,13/rA:22nCCCCCCCClNCOCSCNCCCNONC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15ClN4O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68072 |
Area: | 539.467 |
Solvation: | -3.80595 |
Coulombic: | -64.2462 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.813 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 2.55 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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