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Chemical ID: 5402707

Chemical ID:

5402707

Name [?]:

2-(4-amino-6-hydroxy-pyrimidin-2-yl)sulfanyl-N-(2-tert-butylphenyl)-acetamide

SMILES [?]:

CC(C)(C)c1ccccc1NC(=O)CSc2nc(cc(n2)O)N

InChi [?]:

InChI=1/C16H20N4O2S/c1-16(2,3)10-6-4-5-7-11(10)18-14(22)9-23-15-19-12(17)8-13(21)20-15/h4-8H,9H2,1-3H3,(H,18,22)(H3,17,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,3,4,7,8,6,9,19,14,5,10,18,20,12,16,2,23,11,17,21,22,13,15/E:(1,2,3)/rA:23nCCCCCCCCCCNCOCSCNCCCNON/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀N₄O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.88421
Area:	539.609
Solvation:	-3.60601
Coulombic:	-65.1271

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	332.422
H-Bond Donors:	4
H-Bond Acceptors:	4
XLogP:	2.87
LogP (Chemaxon):	3.32

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

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Chemical Mix	Source	External ID	Descriptor	Value