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Chemical ID: 4357924
Chemical ID:
4357924
Name [?]:
isopropyl 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
InChi [?]:
InChI=1/C17H22N2O4S/c1-5-22-13-8-11(6-7-12(13)20)15-14(16(21)23-9(2)3)10(4)18-17(24)19-15/h6-9,15,20H,5H2,1-4H3,(H2,18,19,24)
InChi Info:
AuxInfo=1/1/N:1,23,24,18,2,7,8,5,22,13,6,9,4,12,11,19,15,14,17,10,20,3,21,16/E:(2,3)/rA:24cCCOCCCCCCOCCCNCSNCCOOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;s14;d15;s11s15;s13;s12;d19;s19;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.56783 |
Area: | 533.821 |
Solvation: | -3.77769 |
Coulombic: | -67.4051 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.434 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.88 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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