Chemical ID: 5993459

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)CCc3ccccc3)C(=O)OC(C)C)C
Chemical ID:
5993459
Name [?]:
isopropyl 1-ethyl-6-methyl-4-[4-(3-phenylpropanoylamino)phenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)CCc3ccccc3)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C26H31N3O3S/c1-5-29-18(4)23(25(31)32-17(2)3)24(28-26(29)33)20-12-14-21(15-13-20)27-22(30)16-11-19-9-7-6-8-10-19/h6-10,12-15,17,24H,5,11,16H2,1-4H3,(H,27,30)(H,28,33)
InChi Info:
AuxInfo=1/1/N:1,31,32,33,2,24,23,25,22,26,20,11,15,12,14,19,30,4,21,10,13,17,5,6,27,8,16,7,3,18,28,29,9/E:(2,3)(7,8)(9,10)(12,13)(14,15)/rA:33cCCNCCCNCSCCCCCCNCOCCCCCCCCCOOCCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s5;d27;s27;s29;s30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H31N3O3S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:14.5994
Area:707.827
Solvation:-3.09628
Coulombic:-60.8974
Bond Count [?]
All:35
Single:25
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:465.609
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.63
LogP (Chemaxon):3.87

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue