Chemical ID: 5897828

CC1CN(CCN1C(=O)C)c2cc(nc(n2)SCC(=O)NCc3ccco3)Cl
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

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Descriptor Annotations

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