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Chemical ID: 6489685
Chemical ID:
6489685
Name [?]:
4-[2-(4-dimethylamino-3-nitro-phenyl)vinyl]-6-(trifluoromethyl)-4,5-dihydro-3H-pyrimidin-2-one
SMILES [?]:
CN(C)c1ccc(cc1[N+](=O)[O-])C=CC2CC(=NC(=O)N2)C(F)(F)F
InChi [?]:
InChI=1/C15H15F3N4O3/c1-21(2)11-6-4-9(7-12(11)22(24)25)3-5-10-8-13(15(16,17)18)20-14(23)19-10/h3-7,10H,8H2,1-2H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,3,13,6,14,5,8,16,7,15,4,9,17,19,22,23,24,25,21,18,2,10,20,11,12/E:(1,2)(16,17,18)(24,25)/CRV:22.5/rA:25cCNCCCCCCCN+OO-CCCCCNCONCFFF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;w13;s14;s15;s16;d17;s18;d19;s15s19;s17;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15F3N4O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.61597 |
Area: | 519.327 |
Solvation: | -10.3672 |
Coulombic: | -64.6606 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.18 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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