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Avanafil Impurity 2

CAT: 1299-RM-A164128-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A164128-04Size:100 mg
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CAS Number
1638497-25-2
Synonyms
(R) -4- ((3-chloro-4-methoxybenzyl) amino) -2- (2- (hydroxymethyl) pyrrolidin-1-yl) pyrimidine-5-carboxylic acid
Molecular Formula
C18H21ClN4O4
Molecular Weight
392.84
Target Alternative Name
Avanafil
Product Name Synonym
(R) -4- ((3-chloro-4-methoxybenzyl) amino) -2- (2- (hydroxymethyl) pyrrolidin-1-yl) pyrimidine-5-carboxylic acid

Chemical Information

(R)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CAS Number1638497-25-2
PubChem CID124565181
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
Molecular FormulaC18H21ClN4O4
Molecular Weight392.8
XLogP3
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity500
SMILES
COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)O)N3CCC[C@@H]3CO)Cl
InChI
InChI=1S/C18H21ClN4O4/c1-27-15-5-4-11(7-14(15)19)8-20-16-13(17(25)26)9-21-18(22-16)23-6-2-3-12(23)10-24/h4-5,7,9,12,24H,2-3,6,8,10H2,1H3,(H,25,26)(H,20,21,22)/t12-/m1/s1
InChIKey
KJYHORVTWSYSQP-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of (R)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CAS: 1638497-25-2
CID: 124565181
Formula: C18H21ClN4O4
MW: 392.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.8
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass392.1251329
Monoisotopic Mass392.1251329
Topological Polar Surface Area108 Ų
Heavy Atom Count27
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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