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Chemical ID: 5402707
Chemical ID:
5402707
Name [?]:
2-(4-amino-6-hydroxy-pyrimidin-2-yl)sulfanyl-N-(2-tert-butylphenyl)-acetamide
SMILES [?]:
CC(C)(C)c1ccccc1NC(=O)CSc2nc(cc(n2)O)N
InChi [?]:
InChI=1/C16H20N4O2S/c1-16(2,3)10-6-4-5-7-11(10)18-14(22)9-23-15-19-12(17)8-13(21)20-15/h4-8H,9H2,1-3H3,(H,18,22)(H3,17,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,8,6,9,19,14,5,10,18,20,12,16,2,23,11,17,21,22,13,15/E:(1,2,3)/rA:23nCCCCCCCCCCNCOCSCNCCCNON/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N4O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88421 |
Area: | 539.609 |
Solvation: | -3.60601 |
Coulombic: | -65.1271 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.422 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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