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Chemical ID: 6489672
Chemical ID:
6489672
Name [?]:
4-[2-(4-dimethylaminophenyl)vinyl]-6-(trifluoromethyl)-5,6-dihydro-1H-pyrimidin-2-one
SMILES [?]:
CN(C)c1ccc(cc1)C=CC2=NC(=O)NC(C2)C(F)(F)F
InChi [?]:
InChI=1/C15H16F3N3O/c1-21(2)12-7-4-10(5-8-12)3-6-11-9-13(15(16,17)18)20-14(22)19-11/h3-8,13H,9H2,1-2H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,3,10,6,8,11,5,9,18,7,12,4,17,14,19,20,21,22,13,16,2,15/E:(1,2)(4,5)(7,8)(16,17,18)/rA:22cCNCCCCCCCCCCNCONCCCFFF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s13;d14;s14;s16;s12s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16F3N3O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.40208 |
Area: | 456.047 |
Solvation: | -3.9991 |
Coulombic: | -52.2961 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 311.302 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.71 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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