Chemical ID: 6417797

c1ccc(cc1)c2c(c(=O)[nH]c(n2)SCC(=O)Nc3ccc(c(c3)F)F)C#N
Chemical ID:
6417797
Name [?]:
2-[(5-cyano-4-oxo-6-phenyl-3H-pyrimidin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)-acetamide
SMILES [?]:
c1ccc(cc1)c2c(c(=O)[nH]c(n2)SCC(=O)Nc3ccc(c(c3)F)F)C#N
InChi [?]:
InChI=1/C19H12F2N4O2S/c20-14-7-6-12(8-15(14)21)23-16(26)10-28-19-24-17(11-4-2-1-3-5-11)13(9-22)18(27)25-19/h1-8H,10H2,(H,23,26)(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,20,21,24,27,15,4,19,8,22,23,16,7,9,12,26,25,28,18,13,11,17,10,14/E:(2,3)(4,5)/rA:28nCCCCCCCCCONCNSCCONCCCCCCFFCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s9;s11;s7d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s22;s8;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H12F2N4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.27362
Area:594.731
Solvation:-5.59465
Coulombic:-57.1984
Bond Count [?]
All:30
Single:19
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:398.387
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.48
LogP (Chemaxon):3.74

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Descriptor Annotations

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