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2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-4-ethyl-5-methoxyphenol,C

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摘 要: 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-4-ethyl-5-methoxyphenol,Canonical SMILES: CCC1=C(C=C(C(=C1)C2=NC(=NC=C2C3=CC=C(C=C3)Br)N)O)OC,InChI: InChI=1/C19H18BrN3O2/c1-3-11-8-14(16(24)9-17(11)25-2)18-15(10-22-19(21),23-18)12-4-6-13(20)7-5-12/h4-10,
[Synonyms]

[Structure]
 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-4-ethyl-5-methoxyphenol,C

[ Properties Computed from Structure]
Molecular Weight400.26912 [g/mol]
Molecular FormulaC19H18BrN3O2
XLogP4.2
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count12
Exact Mass399.058239
MonoIsotopic Mass399.058239
Topological Polar Surface Area81.3
Heavy Atom Count25
Formal Charge0
Complexity420
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-4-ethyl-5-methoxyphenol
Canonical SMILES: CCC1=C(C=C(C(=C1)C2=NC(=NC=C2C3=CC=C(C=C3)Br)N)O)OC
InChI: InChI=1/C19H18BrN3O2/c1-3-11-8-14(16(24)9-17(11)25-2)18-15(10-22-19(21)
23-18)12-4-6-13(20)7-5-12/h4-10,24H,3H2,1-2H3,(H2,21,22,23)/f/h21H2

 
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