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Avanafil Impurity I

CAT: 1299-RM-A164109-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A164109-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1452128-53-8
Synonyms
4- ((3-chloro-4-methoxybenzyl) amino) -2-hydroxy-N- (pyrimidin-2-ylmethyl) pyrimidine-5-carboxamide
Molecular Formula
C18H17ClN6O3
Molecular Weight
400.82
Target Alternative Name
Avanafil
Product Name Synonym
4- ((3-chloro-4-methoxybenzyl) amino) -2-hydroxy-N- (pyrimidin-2-ylmethyl) pyrimidine-5-carboxamide

Chemical Information

Avanafil impurity 9
CAS Number1452128-53-8
PubChem CID122575676
IUPAC Name6-[(3-chloro-4-methoxyphenyl)methylamino]-2-oxo-N-(pyrimidin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
Molecular FormulaC18H17ClN6O3
Molecular Weight400.8
XLogP1.4
Topological Polar Surface Area118
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity635
SMILES
COC1=C(C=C(C=C1)CNC2=C(C=NC(=O)N2)C(=O)NCC3=NC=CC=N3)Cl
InChI
InChI=1S/C18H17ClN6O3/c1-28-14-4-3-11(7-13(14)19)8-22-16-12(9-24-18(27)25-16)17(26)23-10-15-20-5-2-6-21-15/h2-7,9H,8,10H2,1H3,(H,23,26)(H2,22,24,25,27)
InChIKey
CWPCMPSQJQCKNZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Avanafil impurity 9
CAS: 1452128-53-8
CID: 122575676
Formula: C18H17ClN6O3
MW: 400.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.8
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass400.1050661
Monoisotopic Mass400.1050661
Topological Polar Surface Area118 Ų
Heavy Atom Count28
Formal Charge0
Complexity635
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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