Chemical ID: 5480789

Cc1c(c(=O)[nH]c(n1)SCC(=O)NC2CCCCC2)Cc3ccccc3
Chemical ID:
5480789
Name [?]:
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-acetamide
SMILES [?]:
Cc1c(c(=O)[nH]c(n1)SCC(=O)NC2CCCCC2)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:1,24,17,23,25,16,18,22,26,15,19,20,10,2,21,14,3,11,4,7,8,13,6,12,5,9/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCONCNSCCONCCCCCCCCCCCCC/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;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:11.7817
Area:597.009
Solvation:-3.14356
Coulombic:-48.4975
Bond Count [?]
All:28
Single:21
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:371.498
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.74
LogP (Chemaxon):3.24

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