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Chemical ID: 4771485
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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