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Chemical ID: 4105394
Chemical ID:
4105394
Name [?]:
2-amino-6-(2,4-dimethylphenoxy)-5-iodo-pyrimidin-4-ol
SMILES [?]:
Cc1ccc(c(c1)C)Oc2c(c(nc(n2)N)O)I
InChi [?]:
InChI=1/C12H12IN3O2/c1-6-3-4-8(7(2)5-6)18-11-9(13)10(17)15-12(14)16-11/h3-5H,1-2H3,(H3,14,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,8,3,4,7,2,6,5,11,12,10,14,18,16,13,15,17,9/rA:18nCCCCCCCCOCCCNCNNOI/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;d10s14;s14;s12;s11;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12IN3O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87811 |
Area: | 442.456 |
Solvation: | -2.18328 |
Coulombic: | -53.8862 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 357.147 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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