Daprodustat Ethyl Ester Impurity

CAT: 1596-AR-D06429-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAS Number

960540-96-9

Synonyms

Ethyl (1,3-dicyclohexyl-2,4,6-trioxohexahydropyrimidine-5-carbonyl) glycinate

Molecular Formula

C21H31N3O6

Molecular Weight

421.49

API Name

Daprodustat

Chemical Information

Ethyl 2-(1,3-Dicyclohexyl-2,4,6-trioxohexahydropyrimidine-5-carboxamido)acetate

CAS Number	960540-96-9
PubChem CID	145926719
IUPAC Name	ethyl 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate
Molecular Formula	C21H31N3O6
Molecular Weight	421.5
XLogP	3.2
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	30
Formal Charge	0
Complexity	657

SMILES

CCOC(=O)CNC(=O)C1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3

InChI

InChI=1S/C21H31N3O6/c1-2-30-16(25)13-22-18(26)17-19(27)23(14-9-5-3-6-10-14)21(29)24(20(17)28)15-11-7-4-8-12-15/h14-15,17H,2-13H2,1H3,(H,22,26)

InChIKey

ZMEZGLQQHLUGQB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 960540-96-9

CID: 145926719

Formula: C21H31N3O6

MW: 421.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	421.5
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	421.22128572
Monoisotopic Mass	421.22128572
Topological Polar Surface Area	113 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	657
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
AR-D06430-01	Daprodustat Impurity 2
AR-D06424-01	Daprodustat Impurity 16
AR-D06415-01	Daprodustat Impurity 7
AR-D08086-01	Daprodustat Triamide Impurity
AR-D06413-01	Daprodustat Impurity 5
AR-D06428-01	Daprodustat Impurity 20
AR-D06425-01	Daprodustat Impurity 17
AR-D06419-01	Daprodustat Impurity 11
AR-D06411-01	Daprodustat Impurity 3
AR-D06427-01	Daprodustat Impurity 19

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