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Chemical ID: 6417797
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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