ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3840695

Chemical ID:

3840695

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1C)NC(=O)CSc2nc(cc(n2)O)C

InChi [?]:

InChI=1/C15H17N3O2S/c1-9-4-5-12(6-10(9)2)17-14(20)8-21-15-16-11(3)7-13(19)18-15/h4-7H,8H2,1-3H3,(H,17,20)(H,16,18,19)

InChi Info:

AuxInfo=1/1/N:1,8,21,3,4,6,17,12,2,7,16,5,18,10,14,15,9,19,20,11,13/rA:21nCCCCCCCCNCOCSCNCCCNOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s16;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇N₃O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.26758
Area:	515.619
Solvation:	-3.62291
Coulombic:	-47.3777

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	303.38
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.54
LogP (Chemaxon):	3.53

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value