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Chemical ID: 3847041
Chemical ID:
3847041
Name [?]:
2-(4-amino-6-hydroxy-pyrimidin-2-yl)sulfanyl-N-(4-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)CSc2nc(cc(n2)O)N
InChi [?]:
InChI=1/C14H16N4O2S/c1-2-9-3-5-10(6-4-9)16-13(20)8-21-14-17-11(15)7-12(19)18-14/h3-7H,2,8H2,1H3,(H,16,20)(H3,15,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,17,12,3,6,16,18,10,14,21,9,15,19,20,11,13/E:(3,4)(5,6)/rA:21nCCCCCCCCNCOCSCNCCCNON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s16;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N4O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.22136 |
Area: | 518.173 |
Solvation: | -3.73296 |
Coulombic: | -64.3791 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 304.369 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 2.17 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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