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Chemical ID: 4465148
Chemical ID:
4465148
Name [?]:
N-(4-benzyloxyphenyl)-2-(5-ethyl-4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanyl-acetamide
SMILES [?]:
CCc1c(nc(nc1O)SCC(=O)Nc2ccc(cc2)OCc3ccccc3)C
InChi [?]:
InChI=1/C22H23N3O3S/c1-3-19-15(2)23-22(25-21(19)27)29-14-20(26)24-17-9-11-18(12-10-17)28-13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,24,26)(H,23,25,27)
InChi Info:
AuxInfo=1/1/N:1,29,2,26,25,27,24,28,16,20,17,19,22,11,4,23,15,18,3,12,8,6,5,14,7,13,9,21,10/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCNCNCOSCCONCCCCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6545 |
Area: | 665.304 |
Solvation: | -4.97806 |
Coulombic: | -56.9124 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 409.502 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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