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Chemical ID: 4661463
Chemical ID:
4661463
Name [?]:
tert-butyl 4-(3-ethoxy-4-hydroxy-phenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(NC(=S)N2)C)C(=O)OC(C)(C)C
InChi [?]:
InChI=1/C18H24N2O4S/c1-6-23-13-9-11(7-8-12(13)21)15-14(10(2)19-17(25)20-15)16(22)24-18(3,4)5/h7-9,15,21H,6H2,1-5H3,(H2,19,20,25)
InChi Info:
AuxInfo=1/1/N:1,18,23,24,25,2,7,8,5,13,6,9,4,12,11,19,15,22,14,17,10,20,3,21,16/E:(3,4,5)/rA:25cCCOCCCCCCOCCCNCSNCCOOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;s14;d15;s11s15;s13;s12;d19;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N2O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.36276 |
Area: | 541.859 |
Solvation: | -4.18373 |
Coulombic: | -66.9797 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.46 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.3 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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