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Avanafil Impurity R

CAT: 1299-RM-A164118-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A164118-01Size:10 mg
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CAS Number
1638497-22-9
Synonyms
(R) -ethyl 4- ((3-chloro-4-methoxybenzyl) amino) -2- (2- (hydroxymethyl) pyrrolidin-1-yl) pyrimidine-5-carboxylate
Molecular Formula
C20H25ClN4O4
Molecular Weight
420.89
Target Alternative Name
Avanafil
Product Name Synonym
(R) -ethyl 4- ((3-chloro-4-methoxybenzyl) amino) -2- (2- (hydroxymethyl) pyrrolidin-1-yl) pyrimidine-5-carboxylate

Chemical Information

(R)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate
CAS Number1638497-22-9
PubChem CID95048139
IUPAC Nameethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
Molecular FormulaC20H25ClN4O4
Molecular Weight420.9
XLogP3.7
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity529
SMILES
CCOC(=O)C1=CN=C(N=C1NCC2=CC(=C(C=C2)OC)Cl)N3CCC[C@@H]3CO
InChI
InChI=1S/C20H25ClN4O4/c1-3-29-19(27)15-11-23-20(25-8-4-5-14(25)12-26)24-18(15)22-10-13-6-7-17(28-2)16(21)9-13/h6-7,9,11,14,26H,3-5,8,10,12H2,1-2H3,(H,22,23,24)/t14-/m1/s1
InChIKey
NUTJUOHYJBWTSH-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of (R)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate
CAS: 1638497-22-9
CID: 95048139
Formula: C20H25ClN4O4
MW: 420.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.9
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass420.1564330
Monoisotopic Mass420.1564330
Topological Polar Surface Area96.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity529
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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