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Chemical ID: 6145598
Chemical ID:
6145598
Name [?]:
ethyl 4-hydroxy-6-(3-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1C(NC(=S)NC1(C(F)(F)F)O)c2cccc(c2)O
InChi [?]:
InChI=1/C14H15F3N2O4S/c1-2-23-11(21)9-10(7-4-3-5-8(20)6-7)18-12(24)19-13(9,22)14(15,16)17/h3-6,9-10,20,22H,2H2,1H3,(H2,18,19,24)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,21,23,18,22,6,7,4,9,12,13,14,15,16,8,11,24,5,17,3,10/E:(15,16,17)/rA:24cCCOCOCCNCSNCCFFFOCCCCCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s9;s6s11;s12;s13;s13;s13;s12;s7;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15F3N2O4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.13877 |
Area: | 492.574 |
Solvation: | -4.17559 |
Coulombic: | -94.9531 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.341 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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