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Chemical ID: 3849706

Chemical ID:

3849706

Name [?]:

N-(3-ethoxyphenyl)-2-(4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanyl-acetamide

SMILES [?]:

CCOc1cccc(c1)NC(=O)CSc2nc(cc(n2)O)C

InChi [?]:

InChI=1/C15H17N3O3S/c1-3-21-12-6-4-5-11(8-12)17-14(20)9-22-15-16-10(2)7-13(19)18-15/h4-8H,3,9H2,1-2H3,(H,17,20)(H,16,18,19)

InChi Info:

AuxInfo=1/1/N:1,22,2,6,7,5,18,9,13,17,8,4,19,11,15,16,10,20,21,12,3,14/rA:22nCCOCCCCCCNCOCSCNCCCNOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇N₃O₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.77862
Area:	537.839
Solvation:	-4.66735
Coulombic:	-54.4719

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	319.38
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.01
LogP (Chemaxon):	2.68

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