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Chemical ID: 4702028
Chemical ID:
4702028
Name [?]:
N-[2-(1H-indol-3-yl)ethyl]-4,6-dimethyl-pyrimidin-2-amine
SMILES [?]:
Cc1cc(nc(n1)NCCc2c[nH]c3c2cccc3)C
InChi [?]:
InChI=1/C16H18N4/c1-11-9-12(2)20-16(19-11)17-8-7-13-10-18-15-6-4-3-5-14(13)15/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19,20)
InChi Info:
AuxInfo=1/1/N:1,20,17,18,16,19,10,9,3,12,2,4,11,15,14,6,8,13,7,5/E:(1,2)(11,12)(19,20)/rA:20nCCCCNCNNCCCCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.87519 |
Area: | 483.783 |
Solvation: | -2.21938 |
Coulombic: | -34.2081 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 266.341 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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