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Chemical ID: 5993693
Chemical ID:
5993693
Name [?]:
isopropyl 4-[3-(2-benzyloxyacetyl)aminophenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)COCc3ccccc3)C(=O)OC(C)C
InChi [?]:
InChI=1/C25H29N3O4S/c1-16(2)32-24(30)22-17(3)28(4)25(33)27-23(22)19-11-8-12-20(13-19)26-21(29)15-31-14-18-9-6-5-7-10-18/h5-13,16,23H,14-15H2,1-4H3,(H,26,29)(H,27,33)
InChi Info:
AuxInfo=1/1/N:32,33,1,9,25,24,26,12,23,27,11,13,15,21,19,31,2,22,10,14,17,3,4,28,6,16,5,8,18,29,20,30,7/E:(1,2)(6,7)(9,10)/rA:33cCCCCNCSNCCCCCCCNCOCOCCCCCCCCOOCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s3;d28;s28;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7846 |
Area: | 697.202 |
Solvation: | -5.64541 |
Coulombic: | -68.3802 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 467.582 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.7 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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