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Chemical ID: 5897660
Chemical ID:
5897660
Name [?]:
2-[4-chloro-6-(3-methyl-4-propanoyl-piperazin-1-yl)-pyrimidin-2-yl]sulfanyl-N-(2-furylmethyl)acetamide
SMILES [?]:
CCC(=O)N1CCN(CC1C)c2cc(nc(n2)SCC(=O)NCc3ccco3)Cl
InChi [?]:
InChI=1/C19H24ClN5O3S/c1-3-18(27)25-7-6-24(11-13(25)2)16-9-15(20)22-19(23-16)29-12-17(26)21-10-14-5-4-8-28-14/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,11,2,26,25,7,6,27,13,23,9,19,10,24,14,12,20,3,16,29,22,15,17,8,5,21,4,28,18/rA:29cCCCONCCNCCCCCCNCNSCCONCCCCCOCl/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s10;s8;s12;d13;s14;d15;d12s16;s16;s18;s19;d20;s20;s22;s23;d24;s25;d26;s24s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24ClN5O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.5424 |
Area: | 676.668 |
Solvation: | -5.37432 |
Coulombic: | -60.2686 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 437.944 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.67 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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