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Avanafil Impurity 74

CAT: 1299-RM-A164201-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A164201-02Size:25 mg
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CAS Number
1643811-21-5
Synonyms
2,4-bis ((3-chloro-4-methoxybenzyl) amino) pyrimidine-5-carboxylic acid
Molecular Formula
C21H20Cl2N4O4
Molecular Weight
463.32
Target Alternative Name
Avanafil
Product Name Synonym
2,4-bis ((3-chloro-4-methoxybenzyl) amino) pyrimidine-5-carboxylic acid

Chemical Information

2,4-Bis((3-chloro-4-methoxybenzyl)amino)pyrimidine-5-carboxylic acid
CAS Number1643811-21-5
PubChem CID117780027
IUPAC Name2,4-bis[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
Molecular FormulaC21H20Cl2N4O4
Molecular Weight463.3
XLogP5.1
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity575
SMILES
COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)O)NCC3=CC(=C(C=C3)OC)Cl)Cl
InChI
InChI=1S/C21H20Cl2N4O4/c1-30-17-5-3-12(7-15(17)22)9-24-19-14(20(28)29)11-26-21(27-19)25-10-13-4-6-18(31-2)16(23)8-13/h3-8,11H,9-10H2,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKey
HAACXPHMWBDGEA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Bis((3-chloro-4-methoxybenzyl)amino)pyrimidine-5-carboxylic acid
CAS: 1643811-21-5
CID: 117780027
Formula: C21H20Cl2N4O4
MW: 463.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.3
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass462.0861605
Monoisotopic Mass462.0861605
Topological Polar Surface Area106 Ų
Heavy Atom Count31
Formal Charge0
Complexity575
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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