Chemical ID: 5994229

CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Nc3ccccc3C)C(=O)OCC)C
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

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Descriptor Annotations

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