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Chemical ID: 3920477
Chemical ID:
3920477
Name [?]:
N-benzyl-2-(4-hydroxy-6-phenyl-pyrimidin-2-yl)sulfanyl-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)N(Cc1ccccc1)C(=O)CSc2nc(cc(n2)O)c3ccccc3
InChi [?]:
InChI=1/C23H25N3O2S/c1-23(2,3)26(15-17-10-6-4-7-11-17)21(28)16-29-22-24-19(14-20(27)25-22)18-12-8-5-9-13-18/h4-14H,15-16H2,1-3H3,(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,4,10,27,9,11,26,28,8,12,25,29,20,6,15,7,24,19,21,13,17,2,18,22,5,23,14,16/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCNCCCCCCCCOCSCNCCCNOCCCCCC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;d10;d7s11;s5;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s21;s19;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1105 |
Area: | 628.239 |
Solvation: | -3.59547 |
Coulombic: | -47.3247 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 407.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.97 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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