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Chemical ID: 3943274

Cc1c(c(nc(n1)SCC(=O)NCCc2ccccc2)O)Cc3ccccc3

Chemical ID:

3943274

Name [?]:

2-(5-benzyl-4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanyl-N-phenethyl-acetamide

SMILES [?]:

Cc1c(c(nc(n1)SCC(=O)NCCc2ccccc2)O)Cc3ccccc3

InChi [?]:

InChI=1/C22H23N3O2S/c1-16-19(14-18-10-6-3-7-11-18)21(27)25-22(24-16)28-15-20(26)23-13-12-17-8-4-2-5-9-17/h2-11H,12-15H2,1H3,(H,23,26)(H,24,25,27)

InChi Info:

AuxInfo=1/1/N:1,18,26,17,19,25,27,16,20,24,28,14,13,22,9,2,15,23,3,10,4,6,12,7,5,11,21,8/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCNCNSCCONCCCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;s14;s15;d16;s17;d18;d15s19;s4;s3;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₂S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1411
Area:	638.421
Solvation:	-3.81944
Coulombic:	-51.2836

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	393.503
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.73
LogP (Chemaxon):	4.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value