Chemical ID: 6696882

Cc1c(c(nc(n1)SCC(=O)NC2CCCCC2)O)Cc3ccccc3
Chemical ID:
6696882
Name [?]:
2-(5-benzyl-4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanyl-N-cyclohexyl-acetamide
SMILES [?]:
Cc1c(c(nc(n1)SCC(=O)NC2CCCCC2)O)Cc3ccccc3
InChi [?]:
InChI=1/C20H25N3O2S/c1-14-17(12-15-8-4-2-5-9-15)19(25)23-20(21-14)26-13-18(24)22-16-10-6-3-7-11-16/h2,4-5,8-9,16H,3,6-7,10-13H2,1H3,(H,22,24)(H,21,23,25)
InChi Info:
AuxInfo=1/1/N:1,24,16,23,25,15,17,22,26,14,18,20,9,2,21,13,3,10,4,6,7,12,5,11,19,8/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCNCNSCCONCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s4;s3;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H25N3O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.4152
Area:591.291
Solvation:-3.36713
Coulombic:-50.3602
Bond Count [?]
All:28
Single:21
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:371.498
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:3.69
LogP (Chemaxon):4.1

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue