Pemetrexed Impurity 71

CAT: 1299-RM-P132097-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P132097-02Size:25 mg

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CAS Number

1797982-74-1

Synonyms

Methyl 4- (3- (2,6-diamino-4-oxo-1,4-dihydropyrimidin-5-yl) -3-oxopropyl) benzoate

Molecular Formula

C15H16N4O4

Molecular Weight

316.32

Target Alternative Name

Pemetrexed

Product Name Synonym

Methyl 4- (3- (2,6-diamino-4-oxo-1,4-dihydropyrimidin-5-yl) -3-oxopropyl) benzoate

Chemical Information

N-[4-[3-(2,6-Diamino-1,4-dihydro-4-oxo-5-pyrimidinyl)-3-oxopropyl]benzoic Acid

CAS Number	1797982-74-1
PubChem CID	137219798
IUPAC Name	methyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3-oxopropyl]benzoate
Molecular Formula	C15H16N4O4
Molecular Weight	316.31
XLogP	0.4
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	574

SMILES

COC(=O)C1=CC=C(C=C1)CCC(=O)C2=C(N=C(NC2=O)N)N

InChI

InChI=1S/C15H16N4O4/c1-23-14(22)9-5-2-8(3-6-9)4-7-10(20)11-12(16)18-15(17)19-13(11)21/h2-3,5-6H,4,7H2,1H3,(H5,16,17,18,19,21)

InChIKey

YDYZXSXSUYUFOT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1797982-74-1

CID: 137219798

Formula: C15H16N4O4

MW: 316.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	316.31
XLogP3	0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	316.11715500
Monoisotopic Mass	316.11715500
Topological Polar Surface Area	137 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	574
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-P132066-01	Pemetrexed Impurity 40 (Pemetrexed EP Impurity B Mix Pemetrexed EP Impurity C)
RM-P132106-01	Pemetrexed Impurity 79
RM-P132105-01	Pemetrexed Impurity 78
RM-P132145-01	Pemetrexed Impurity 117
RM-P132143-01	Pemetrexed Impurity 115
RM-P132096-01	Pemetrexed Impurity 70
RM-P132018-01	Pemetrexed Impurity F
RM-P132119-01	Pemetrexed Impurity 91
RM-P132120-01	Pemetrexed Impurity 92
RM-P132109-01	Pemetrexed Impurity 81