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Chemical ID: 5993735
Chemical ID:
5993735
Name [?]:
ethyl 1-ethyl-4-(3-hexanoylaminophenyl)-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCCC(=O)Nc1cccc(c1)C2C(=C(N(C(=S)N2)CC)C)C(=O)OCC
InChi [?]:
InChI=1/C22H31N3O3S/c1-5-8-9-13-18(26)23-17-12-10-11-16(14-17)20-19(21(27)28-7-3)15(4)25(6-2)22(29)24-20/h10-12,14,20H,5-9,13H2,1-4H3,(H,23,26)(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,23,29,24,2,22,28,3,4,11,12,10,5,14,17,13,9,6,16,15,25,19,8,21,18,7,26,27,20/rA:29cCCCCCCONCCCCCCCCCNCSNCCCCOOCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s17;s18;d19;s15s19;s18;s22;s17;s16;d25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4505 |
Area: | 651.716 |
Solvation: | -2.8424 |
Coulombic: | -59.9886 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 417.566 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.43 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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