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Chemical ID: 5147505

Chemical ID:

5147505

Name [?]:

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

SMILES [?]:

c1cc(ccc1NC(=O)CSc2nc(cc(n2)O)O)F

InChi [?]:

InChI=1/C12H10FN3O3S/c13-7-1-3-8(4-2-7)14-11(19)6-20-12-15-9(17)5-10(18)16-12/h1-5H,6H2,(H,14,19)(H2,15,16,17,18)

InChi Info:

AuxInfo=1/1/N:2,4,1,5,15,10,3,6,14,16,8,12,20,7,13,17,19,18,9,11/E:(1,2)(3,4)(9,10)(15,16)(17,18)/rA:20nCCCCCCNCOCSCNCCCNOOF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀FN₃O₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	6.70022
Area:	476.023
Solvation:	-5.20034
Coulombic:	-66.8748

Bond Count [?]

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

Chemical Properties

Molecular Weight:	295.291
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	1.84
LogP (Chemaxon):	2.98

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value