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Chemical ID: 5695352

Chemical ID:

5695352

Name [?]:

N-(4-ethylphenyl)-2-(4-hydroxy-6-propyl-pyrimidin-2-yl)sulfanyl-acetamide

SMILES [?]:

CCCc1cc(nc(n1)SCC(=O)Nc2ccc(cc2)CC)O

InChi [?]:

InChI=1/C17H21N3O2S/c1-3-5-14-10-15(21)20-17(19-14)23-11-16(22)18-13-8-6-12(4-2)7-9-13/h6-10H,3-5,11H2,1-2H3,(H,18,22)(H,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,22,2,21,3,17,19,16,20,5,11,18,15,4,6,12,8,14,9,7,23,13,10/E:(6,7)(8,9)/rA:23nCCCCCCNCNSCCONCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁N₃O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7401
Area:	572.532
Solvation:	-3.57319
Coulombic:	-48.7059

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	331.434
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.39
LogP (Chemaxon):	4.48

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