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Chemical ID: 3968327
Chemical ID:
3968327
Name [?]:
5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine
SMILES [?]:
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,12,16,13,15,11,14,3,4,5,7,17,10,9,8,6/E:(3,4)(5,6)/rA:17nCCCCCNCNNNCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s5;s4;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13ClN4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09962 |
Area: | 423.094 |
Solvation: | -1.47773 |
Coulombic: | -46.3075 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 248.711 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 2 |
XLogP: | 2.68 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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