Free Chemical Databases
-
[Synonyms]
NSC211818
2762-83-6
[Structure]
[ Properties Computed from Structure]
Molecular Weight 311.30225 [g/mol] Molecular Formula C15H16F3N3O XLogP 3.4 H-Bond Donor 2 H-Bond Acceptor 6 Rotatable Bond Count 5 Tautomer Count 6 Exact Mass 311.124547 MonoIsotopic Mass 311.124547 Topological Polar Surface Area 67.5 Heavy Atom Count 22 Formal Charge 0 Complexity 477 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-amino-5-(4-phenylbutyl)-6-(trifluoromethyl)-1H-pyrimidin-4-one
Canonical SMILES: C1=CC=C(C=C1)CCCCC2=C(NC(=NC2=O)N)C(F)(F)F
InChI: InChI=1/C15H16F3N3O/c16-15(17,
18)12-11(13(22)21-14(19)20-12)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,
8-9H2,(H3,19,20,21,22)/f/h20H,19H2
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