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Chemical ID: 5410103

Chemical ID:

5410103

Name [?]:

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-fluorophenyl)-acetamide

SMILES [?]:

Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)F)C

InChi [?]:

InChI=1/C14H14FN3OS/c1-9-6-10(2)17-14(16-9)20-8-13(19)18-12-5-3-4-11(15)7-12/h3-7H,8H2,1-2H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,20,15,16,14,3,18,9,2,4,17,13,10,6,19,7,5,12,11,8/E:(1,2)(9,10)(16,17)/rA:20nCCCCNCNSCCONCCCCCCFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄FN₃OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.41906
Area:	485.788
Solvation:	-3.72564
Coulombic:	-34.1764

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	291.345
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.82
LogP (Chemaxon):	2.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value