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Avanafil Impurity 33

CAT: 1299-RM-A164159-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A164159-02Size:25 mg
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CAS Number
2221018-00-2
Synonyms
Diethyl 2,2'-oxybis (4- ((3-chloro-4-methoxybenzyl) amino) pyrimidine-5-carboxylate)
Molecular Formula
C30H30Cl2N6O7
Molecular Weight
657.51
Target Alternative Name
Avanafil
Product Name Synonym
Diethyl 2,2'-oxybis (4- ((3-chloro-4-methoxybenzyl) amino) pyrimidine-5-carboxylate)

Chemical Information

Diethyl 2,2'-oxybis(4-((3-chloro-4-methoxybenzyl)amino)pyrimidine-5-carboxylate)
CAS Number2221018-00-2
PubChem CID146014512
IUPAC Nameethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethoxycarbonylpyrimidin-2-yl]oxypyrimidine-5-carboxylate
Molecular FormulaC30H30Cl2N6O7
Molecular Weight657.5
XLogP7
Topological Polar Surface Area156
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count16
Heavy Atom Count45
Formal Charge0
Complexity858
SMILES
CCOC(=O)C1=CN=C(N=C1NCC2=CC(=C(C=C2)OC)Cl)OC3=NC=C(C(=N3)NCC4=CC(=C(C=C4)OC)Cl)C(=O)OCC
InChI
InChI=1S/C30H30Cl2N6O7/c1-5-43-27(39)19-15-35-29(37-25(19)33-13-17-7-9-23(41-3)21(31)11-17)45-30-36-16-20(28(40)44-6-2)26(38-30)34-14-18-8-10-24(42-4)22(32)12-18/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,33,35,37)(H,34,36,38)
InChIKey
NSLOSPJDWLNPAR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diethyl 2,2'-oxybis(4-((3-chloro-4-methoxybenzyl)amino)pyrimidine-5-carboxylate)
CAS: 2221018-00-2
CID: 146014512
Formula: C30H30Cl2N6O7
MW: 657.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight657.5
XLogP37
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count16
Exact Mass656.1553027
Monoisotopic Mass656.1553027
Topological Polar Surface Area156 Ų
Heavy Atom Count45
Formal Charge0
Complexity858
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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