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Chemical ID: 4737027
Chemical ID:
4737027
Name [?]:
2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-6-methyl-5-(p-tolylmethyl)pyrimidin-4-ol
SMILES [?]:
Cc1ccc(cc1)Cc2c(nc(nc2O)SCc3c(cccc3Cl)F)C
InChi [?]:
InChI=1/C20H18ClFN2OS/c1-12-6-8-14(9-7-12)10-15-13(2)23-20(24-19(15)25)26-11-16-17(21)4-3-5-18(16)22/h3-9H,10-11H2,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,26,21,22,20,3,7,4,6,8,17,2,10,5,9,18,23,19,14,12,24,25,11,13,15,16/E:(6,7)(8,9)/rA:26nCCCCCCCCCCNCNCOSCCCCCCCClFC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s14;s12;s16;s17;s18;d19;s20;d21;d18s22;s23;s19;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClFN2OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4873 |
Area: | 585.033 |
Solvation: | -3.13858 |
Coulombic: | -34.6322 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 388.887 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.62 |
LogP (Chemaxon): | 6.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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