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Chemical ID: 4215646
Chemical ID:
4215646
Name [?]:
ethyl 4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-3,6-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1=C(NC(=O)NC1c2ccccc2C(F)(F)F)C
InChi [?]:
InChI=1/C15H15F3N2O3/c1-3-23-13(21)11-8(2)19-14(22)20-12(11)9-6-4-5-7-10(9)15(16,17)18/h4-7,12H,3H2,1-2H3,(H2,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,23,2,15,16,14,17,7,13,18,6,12,4,9,19,20,21,22,8,11,5,10,3/E:(16,17,18)/rA:23cCCOCOCCNCONCCCCCCCCFFFC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15F3N2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.72765 |
Area: | 458.028 |
Solvation: | -2.72305 |
Coulombic: | -72.9381 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.286 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.26 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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