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Chemical ID: 6125272
Chemical ID:
6125272
Name [?]:
4-[3-(2-furyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-methyl-pyrimidin-2-amine
SMILES [?]:
Cc1cc(nc(n1)N)n2c(cc(n2)c3ccco3)C(F)(F)F
InChi [?]:
InChI=1/C13H10F3N5O/c1-7-5-11(19-12(17)18-7)21-10(13(14,15)16)6-8(20-21)9-3-2-4-22-9/h2-6H,1H3,(H2,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,3,11,2,12,14,10,4,6,19,20,21,22,8,7,5,13,9,18/E:(14,15,16)/rA:22nCCCCNCNNNCCCNCCCCOCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;s4;s9;d10;s11;s9d12;s12;d14;s15;d16;s14s17;s10;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10F3N5O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.26168 |
Area: | 460.505 |
Solvation: | -3.25095 |
Coulombic: | -58.9715 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.247 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.32 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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