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Chemical ID: 5463247

Chemical ID:

5463247

Name [?]:

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

SMILES [?]:

CCC(C)c1ccc(cc1)NC(=O)CSc2nc(cc(n2)O)N

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,4,2,6,10,7,9,19,14,3,5,8,18,20,12,16,23,11,17,21,22,13,15/E:(4,5)(6,7)/rA:23cCCCCCCCCCCNCOCSCNCCCNON/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;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:	1

ZAP Information [?]

Total:	10.2791
Area:	560.209
Solvation:	-3.72612
Coulombic:	-65.0172

Bond Count [?]

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

Chemical Properties

Molecular Weight:	332.422
H-Bond Donors:	4
H-Bond Acceptors:	4
XLogP:	3.24
LogP (Chemaxon):	3.93

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