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Chemical ID: 5512258

Chemical ID:

5512258

Name [?]:

N-(2,4-difluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

SMILES [?]:

Cc1cc(=O)[nH]c(n1)SCC(=O)Nc2ccc(cc2F)F

InChi [?]:

InChI=1/C13H11F2N3O2S/c1-7-4-11(19)18-13(16-7)21-6-12(20)17-10-3-2-8(14)5-9(10)15/h2-5H,6H2,1H3,(H,17,20)(H,16,18,19)

InChi Info:

AuxInfo=1/1/N:1,16,15,3,18,10,2,17,19,14,4,11,7,21,20,8,13,6,5,12,9/rA:21nCCCCONCNSCCONCCCCCCFF/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁F₂N₃O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.65266
Area:	485.772
Solvation:	-4.49163
Coulombic:	-52.2326

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	311.308
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.13
LogP (Chemaxon):	1.36

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