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Chemical ID: 4722097
Chemical ID:
4722097
Name [?]:
4-(1-phenoxyethyl)pyrimidin-2-amine
SMILES [?]:
CC(c1ccnc(n1)N)Oc2ccccc2
InChi [?]:
InChI=1/C12H13N3O/c1-9(11-7-8-14-12(13)15-11)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,12,16,4,5,2,11,3,7,9,6,8,10/E:(3,4)(5,6)/rA:16cCCCCCNCNNOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s2;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N3O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.9152 |
Area: | 400.338 |
Solvation: | -3.09325 |
Coulombic: | -36.1193 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 215.251 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 1.88 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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