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Chemical ID: 5897828
Chemical ID:
5897828
Name [?]:
2-[4-(4-acetyl-3-methyl-piperazin-1-yl)-6-chloro-pyrimidin-2-yl]sulfanyl-N-(2-furylmethyl)acetamide
SMILES [?]:
CC1CN(CCN1C(=O)C)c2cc(nc(n2)SCC(=O)NCc3ccco3)Cl
InChi [?]:
InChI=1/C18H22ClN5O3S/c1-12-10-23(5-6-24(12)13(2)25)16-8-15(19)21-18(22-16)28-11-17(26)20-9-14-4-3-7-27-14/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,26)
InChi Info:
AuxInfo=1/1/N:1,10,25,24,5,6,26,12,22,3,18,2,8,23,13,11,19,15,28,21,14,16,4,7,9,20,27,17/rA:28cCCCNCCNCOCCCCNCNSCCONCCCCCOCl/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s4;s11;d12;s13;d14;d11s15;s15;s17;s18;d19;s19;s21;s22;d23;s24;d25;s23s26;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22ClN5O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.9391 |
Area: | 655.047 |
Solvation: | -5.43713 |
Coulombic: | -59.584 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.918 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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