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5-(N-(2-dimethylaminoethyl)-C-methylcarbonimidoyl)-6-hydroxy-1-prop-2

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摘 要: 5-(N-(2-dimethylaminoethyl)-C-methylcarbonimidoyl)-6-hydroxy-1-prop-2-,enylpyrimidine-2,4-dione,Canonical SMILES: CC(=NCCN(C)C)C1=C(N(C(=O)NC1=O)CC=C)O,InChI: InChI=1/C13H20N4O3/c1-5-7-17-12(19)10(11(18)15-13(17)20)9(2)14-6-8-16(3),4/h5,19H,1,6-8H2,
[Synonyms]

[Structure]
 5-(N-(2-dimethylaminoethyl)-C-methylcarbonimidoyl)-6-hydroxy-1-prop-2

[ Properties Computed from Structure]
Molecular Weight280.3229 [g/mol]
Molecular FormulaC13H20N4O3
XLogP-0.2
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count8
Exact Mass280.153541
MonoIsotopic Mass280.153541
Topological Polar Surface Area85.2
Heavy Atom Count20
Formal Charge0
Complexity480
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: 5-(N-(2-dimethylaminoethyl)-C-methylcarbonimidoyl)-6-hydroxy-1-prop-2-
enylpyrimidine-2,4-dione
Canonical SMILES: CC(=NCCN(C)C)C1=C(N(C(=O)NC1=O)CC=C)O
InChI: InChI=1/C13H20N4O3/c1-5-7-17-12(19)10(11(18)15-13(17)20)9(2)14-6-8-16(3)
4/h5,19H,1,6-8H2,2-4H3,(H,15,18,20)/b14-9+/f/h15H

 
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