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Avanafil Impurity 51

CAT: 1596-AR-A07519-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A07519-04Size:100 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1624833-89-1
Molecular Formula
C19H19ClN6O4S
Molecular Weight
462.91
API Name
Avanafil

Chemical Information

4-((3-chloro-4-methoxybenzyl)amino)-2-(methylsulfonyl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CAS Number1624833-89-1
PubChem CID118532328
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfonyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
Molecular FormulaC19H19ClN6O4S
Molecular Weight462.9
XLogP1.8
Topological Polar Surface Area144
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity687
SMILES
COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)S(=O)(=O)C)Cl
InChI
InChI=1S/C19H19ClN6O4S/c1-30-15-5-4-12(8-14(15)20)9-23-17-13(10-25-19(26-17)31(2,28)29)18(27)24-11-16-21-6-3-7-22-16/h3-8,10H,9,11H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKey
DHVRSIVVFAWWHY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylsulfonyl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CAS: 1624833-89-1
CID: 118532328
Formula: C19H19ClN6O4S
MW: 462.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.9
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass462.0877020
Monoisotopic Mass462.0877020
Topological Polar Surface Area144 Ų
Heavy Atom Count31
Formal Charge0
Complexity687
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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