Avanafil Impurity 57

CAT: 1299-RM-A164183-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A164183-02Size:25 mg

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CAS Number

372117-76-5

Synonyms

Ethyl 4- ((3-chloro-4-methoxybenzyl) amino) -2- (methylsulfonyl) pyrimidine-5-carboxylate

Molecular Formula

C16H18ClN3O5S

Molecular Weight

399.85

Target Alternative Name

Avanafil

Product Name Synonym

Ethyl 4- ((3-chloro-4-methoxybenzyl) amino) -2- (methylsulfonyl) pyrimidine-5-carboxylate

Chemical Information

Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylsulfonyl)pyrimidine-5-carboxylate

CAS Number	372117-76-5
PubChem CID	17848304
IUPAC Name	ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfonylpyrimidine-5-carboxylate
Molecular Formula	C16H18ClN3O5S
Molecular Weight	399.8
XLogP	3
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	26
Formal Charge	0
Complexity	571

SMILES

CCOC(=O)C1=CN=C(N=C1NCC2=CC(=C(C=C2)OC)Cl)S(=O)(=O)C

InChI

InChI=1S/C16H18ClN3O5S/c1-4-25-15(21)11-9-19-16(26(3,22)23)20-14(11)18-8-10-5-6-13(24-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)

InChIKey

UWNNSGFFWARCDW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 372117-76-5

CID: 17848304

Formula: C16H18ClN3O5S

MW: 399.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	399.8
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	399.0655696
Monoisotopic Mass	399.0655696
Topological Polar Surface Area	116 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	571
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-A164101-01	Avanafil Impurity A
RM-A164108-01	Avanafil Impurity H (R-Avanafil)
RM-A164147-01	Avanafil Impurity 21
RM-A164245-01	Avanafil Impurity 117
RM-A164244-01	Avanafil Impurity 116
RM-A164263-01	Avanafil Impurity 135
RM-A164149-01	Avanafil Impurity 23
RM-A164118-01	Avanafil Impurity R
RM-A164196-01	Avanafil Impurity 70
RM-A164197-01	Avanafil Impurity 71