ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5159512

Chemical ID:

5159512

Name [?]:

2-[[4-(4-methoxyphenyl)amino-6-morpholino-1,3,5-triazin-2-yl]amino]ethanol

SMILES [?]:

COc1ccc(cc1)Nc2nc(nc(n2)N3CCOCC3)NCCO

InChi [?]:

InChI=1/C16H22N6O3/c1-24-13-4-2-12(3-5-13)18-15-19-14(17-6-9-23)20-16(21-15)22-7-10-25-11-8-22/h2-5,23H,6-11H2,1H3,(H2,17,18,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,5,7,4,8,23,17,21,24,18,20,6,3,12,10,14,22,9,11,13,15,16,25,2,19/E:(2,3)(4,5)(7,8)(10,11)/rA:25nCOCCCCCCNCNCNCNNCCOCCNCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;s18;s19;s16s20;s12;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₂N₆O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	8.17355
Area:	551.832
Solvation:	-5.62225
Coulombic:	-81.5583

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	346.385
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	0.96
LogP (Chemaxon):	1.68

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