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Chemical ID: 5993621
Chemical ID:
5993621
Name [?]:
isobutyl 1,6-dimethyl-4-[3-(2-phenylacetyl)aminophenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)Cc3ccccc3)C(=O)OCC(C)C
InChi [?]:
InChI=1/C25H29N3O3S/c1-16(2)15-31-24(30)22-17(3)28(4)25(32)27-23(22)19-11-8-12-20(14-19)26-21(29)13-18-9-6-5-7-10-18/h5-12,14,16,23H,13,15H2,1-4H3,(H,26,29)(H,27,32)
InChi Info:
AuxInfo=1/1/N:31,32,1,9,23,22,24,12,21,25,11,13,19,15,29,30,2,20,10,14,17,3,4,26,6,16,5,8,18,27,28,7/E:(1,2)(6,7)(9,10)/rA:32cCCCCNCSNCCCCCCCNCOCCCCCCCCOOCCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s3;d26;s26;s28;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1438 |
Area: | 664.869 |
Solvation: | -3.47792 |
Coulombic: | -60.7544 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 451.582 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.23 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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