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Nifekalant Impurity 17

CAT: 1299-RM-N163017-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N163017-01Size:10 mg
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CAS Number
130636-95-2
Synonyms
6- ((2- ((2-hydroxyethyl) amino) ethyl) amino) -1,3-dimethylpyrimidine-2,4 (1H,3H) -dione
Molecular Formula
C10H18N4O3
Molecular Weight
242.28
Target Alternative Name
Nifekalant
Product Name Synonym
6- ((2- ((2-hydroxyethyl) amino) ethyl) amino) -1,3-dimethylpyrimidine-2,4 (1H,3H) -dione

Chemical Information

1,3-dimethyl-6-[2-(2-hydroxyethylamino)ethylamino]-2,4(1H,3H)-pyrimidinedione
CAS Number130636-95-2
PubChem CID19898742
IUPAC Name6-[2-(2-hydroxyethylamino)ethylamino]-1,3-dimethylpyrimidine-2,4-dione
Molecular FormulaC10H18N4O3
Molecular Weight242.28
XLogP-1.5
Topological Polar Surface Area84.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count17
Formal Charge0
Complexity330
SMILES
CN1C(=CC(=O)N(C1=O)C)NCCNCCO
InChI
InChI=1S/C10H18N4O3/c1-13-8(12-4-3-11-5-6-15)7-9(16)14(2)10(13)17/h7,11-12,15H,3-6H2,1-2H3
InChIKey
VCEKAUKTMPSANP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-dimethyl-6-[2-(2-hydroxyethylamino)ethylamino]-2,4(1H,3H)-pyrimidinedione
CAS: 130636-95-2
CID: 19898742
Formula: C10H18N4O3
MW: 242.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.28
XLogP3-1.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass242.13789045
Monoisotopic Mass242.13789045
Topological Polar Surface Area84.9 Ų
Heavy Atom Count17
Formal Charge0
Complexity330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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