Chemical ID: 4771485

CSc1c(c(nc(n1)c2ccc(cc2)C(F)(F)F)N)C#N
Chemical ID:
4771485
Name [?]:
4-amino-6-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-pyrimidine-5-carbonitrile
SMILES [?]:
CSc1c(c(nc(n1)c2ccc(cc2)C(F)(F)F)N)C#N
InChi [?]:
InChI=1/C13H9F3N4S/c1-21-12-9(6-17)10(18)19-11(20-12)7-2-4-8(5-3-7)13(14,15)16/h2-5H,1H3,(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,10,14,11,13,20,9,12,4,5,7,3,15,16,17,18,21,19,6,8,2/E:(2,3)(4,5)(14,15,16)/rA:21nCSCCCNCNCCCCCCCFFFNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;d9s13;s12;s15;s15;s15;s5;s4;t20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9F3N4S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.59535
Area:470.219
Solvation:-2.16011
Coulombic:-51.6268
Bond Count [?]
All:22
Single:15
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:310.299
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:3.58
LogP (Chemaxon):3.92

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