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Chemical ID: 5994229
Chemical ID:
5994229
Name [?]:
ethyl 1-ethyl-6-methyl-4-[3-(o-tolylcarbamoylamino)phenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Nc3ccccc3C)C(=O)OCC)C
InChi [?]:
InChI=1/C24H28N4O3S/c1-5-28-16(4)20(22(29)31-6-2)21(27-24(28)32)17-11-9-12-18(14-17)25-23(30)26-19-13-8-7-10-15(19)3/h7-14,21H,5-6H2,1-4H3,(H,27,32)(H2,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,31,26,32,2,30,23,22,12,24,11,13,21,15,25,4,10,14,20,5,6,27,17,8,16,19,7,3,28,18,29,9/rA:32cCCNCCCNCSCCCCCCNCONCCCCCCCCOOCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s5;d27;s27;s29;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N4O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.582 |
Area: | 659.513 |
Solvation: | -2.90583 |
Coulombic: | -74.2784 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.57 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.9 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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