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Chemical ID: 5993452
Chemical ID:
5993452
Name [?]:
isopropyl 1-ethyl-6-methyl-4-[4-(4-methylbenzoyl)aminophenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)c3ccc(cc3)C)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C25H29N3O3S/c1-6-28-17(5)21(24(30)31-15(2)3)22(27-25(28)32)18-11-13-20(14-12-18)26-23(29)19-9-7-16(4)8-10-19/h7-15,22H,6H2,1-5H3,(H,26,29)(H,27,32)
InChi Info:
AuxInfo=1/1/N:1,30,31,25,32,2,21,23,20,24,11,15,12,14,29,22,4,10,19,13,5,6,17,26,8,16,7,3,18,27,28,9/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:32cCCNCCCNCSCCCCCCNCOCCCCCCCCOOCCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s5;d26;s26;s28;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.2073 |
Area: | 677.271 |
Solvation: | -2.72443 |
Coulombic: | -62.23 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 451.582 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.09 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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