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Chemical ID: 5463247
Chemical ID:
5463247
Name [?]:
2-(4-amino-6-hydroxy-pyrimidin-2-yl)sulfanyl-N-(4-sec-butylphenyl)-acetamide
SMILES [?]:
CCC(C)c1ccc(cc1)NC(=O)CSc2nc(cc(n2)O)N
InChi [?]:
InChI=1/C16H20N4O2S/c1-3-10(2)11-4-6-12(7-5-11)18-15(22)9-23-16-19-13(17)8-14(21)20-16/h4-8,10H,3,9H2,1-2H3,(H,18,22)(H3,17,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,4,2,6,10,7,9,19,14,3,5,8,18,20,12,16,23,11,17,21,22,13,15/E:(4,5)(6,7)/rA:23cCCCCCCCCCCNCOCSCNCCCNON/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;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: | 1 |
ZAP Information [?]
Total: | 10.2791 |
Area: | 560.209 |
Solvation: | -3.72612 |
Coulombic: | -65.0172 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 332.422 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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