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Chemical ID: 4105397
Chemical ID:
4105397
Name [?]:
2-amino-6-(4-tert-butylphenoxy)-pyrimidin-4-ol
SMILES [?]:
CC(C)(C)c1ccc(cc1)Oc2cc(nc(n2)N)O
InChi [?]:
InChI=1/C14H17N3O2/c1-14(2,3)9-4-6-10(7-5-9)19-12-8-11(18)16-13(15)17-12/h4-8H,1-3H3,(H3,15,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,10,7,9,13,5,8,14,12,16,2,18,15,17,19,11/E:(1,2,3)(4,5)(6,7)/rA:19nCCCCCCCCCCOCCCNCNNO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s14;d15;d12s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17N3O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.75571 |
Area: | 447.531 |
Solvation: | -2.43257 |
Coulombic: | -54.1413 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 259.304 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.99 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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