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Chemical ID: 5993188
Chemical ID:
5993188
Name [?]:
isobutyl 4-[4-(2-furylcarbonylamino)phenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1C)c2ccc(cc2)NC(=O)c3ccco3)C(=O)OCC(C)C
InChi [?]:
InChI=1/C22H25N3O4S/c1-13(2)12-29-21(27)18-14(3)25(4)22(30)24-19(18)15-7-9-16(10-8-15)23-20(26)17-6-5-11-28-17/h5-11,13,19H,12H2,1-4H3,(H,23,26)(H,24,30)
InChi Info:
AuxInfo=1/1/N:29,30,1,9,21,20,11,15,12,14,22,27,28,2,10,13,19,3,4,17,24,6,16,5,8,18,25,23,26,7/E:(1,2)(7,8)(9,10)/rA:30cCCCCNCSNCCCCCCCNCOCCCCOCOOCCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;d19;s20;d21;s19s22;s3;d24;s24;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9789 |
Area: | 644.278 |
Solvation: | -3.12809 |
Coulombic: | -69.7613 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.518 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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