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Chemical ID: 5551673

Chemical ID:

5551673

Name [?]:

N-[(4-fluorophenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-acetamide

SMILES [?]:

Cc1c(nc(nc1C)SCC(=O)NCc2ccc(cc2)F)C

InChi [?]:

InChI=1/C16H18FN3OS/c1-10-11(2)19-16(20-12(10)3)22-9-15(21)18-8-13-4-6-14(17)7-5-13/h4-7H,8-9H2,1-3H3,(H,18,21)

InChi Info:

AuxInfo=1/1/N:1,8,22,16,20,17,19,14,10,2,7,3,15,18,11,5,21,13,6,4,12,9/E:(2,3)(4,5)(6,7)(11,12)(19,20)/rA:22nCCCNCNCCSCCONCCCCCCCFC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈FN₃OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.66309
Area:	534.226
Solvation:	-3.69256
Coulombic:	-35.675

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	319.398
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.19
LogP (Chemaxon):	2.57

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