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Avanafil Impurity 95

CAT: 1299-RM-A164223-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A164223-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2520114-19-4
Synonyms
Ethyl (S) -4- ((3,5-dichloro-4-methoxybenzyl) amino) -2- (2- (hydroxymethyl) pyrrolidin-1-yl) pyrimidine-5-carboxylate
Molecular Formula
C20H24Cl2N4O4
Molecular Weight
455.34
Target Alternative Name
Avanafil
Product Name Synonym
Ethyl (S) -4- ((3,5-dichloro-4-methoxybenzyl) amino) -2- (2- (hydroxymethyl) pyrrolidin-1-yl) pyrimidine-5-carboxylate

Chemical Information

ethyl (S)-4-((3,5-dichloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate
CAS Number2520114-19-4
PubChem CID154631362
IUPAC Nameethyl 4-[(3,5-dichloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
Molecular FormulaC20H24Cl2N4O4
Molecular Weight455.3
XLogP4.3
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity549
SMILES
CCOC(=O)C1=CN=C(N=C1NCC2=CC(=C(C(=C2)Cl)OC)Cl)N3CCC[C@H]3CO
InChI
InChI=1S/C20H24Cl2N4O4/c1-3-30-19(28)14-10-24-20(26-6-4-5-13(26)11-27)25-18(14)23-9-12-7-15(21)17(29-2)16(22)8-12/h7-8,10,13,27H,3-6,9,11H2,1-2H3,(H,23,24,25)/t13-/m0/s1
InChIKey
PZDKYEAINLPVMQ-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of ethyl (S)-4-((3,5-dichloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate
CAS: 2520114-19-4
CID: 154631362
Formula: C20H24Cl2N4O4
MW: 455.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.3
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass454.1174606
Monoisotopic Mass454.1174606
Topological Polar Surface Area96.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity549
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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