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84332-28-5 | N-[(1-benzylpyrrolidin-2-yl)methyl]-4-methoxy-2-methyl-pyrimidine-5-carboxamide; but-2-enedioic acid
CAS No: 84332-28-5 Catalog No: AG00560U MDL No:
Product Description
Catalog Number:
AG00560U
Chemical Name:
N-[(1-benzylpyrrolidin-2-yl)methyl]-4-methoxy-2-methyl-pyrimidine-5-carboxamide; but-2-enedioic acid
CAS Number:
84332-28-5
Molecular Formula:
C23H28N4O6
Molecular Weight:
456.4916
IUPAC Name:
N-[(1-benzylpyrrolidin-2-yl)methyl]-4-methoxy-2-methylpyrimidine-5-carboxamide;(Z)-but-2-enedioic acid
InChI:
InChI=1S/2C19H24N4O2.3C4H4O4/c2*1-14-20-12-17(19(22-14)25-2)18(24)21-11-16-9-6-10-23(16)13-15-7-4-3-5-8-15;3*5-3(6)1-2-4(7)8/h2*3-5,7-8,12,16H,6,9-11,13H2,1-2H3,(H,21,24);3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1-
InChI Key:
LHLILHWDSNERKL-NADWBWQFSA-N
SMILES:
OC(=O)C=CC(=O)O.COc1nc(C)ncc1C(=O)NCC1CCCN1Cc1ccccc1
Properties
Complexity:
547
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
1028.413g/mol
Formal Charge:
0
Heavy Atom Count:
74
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
1029.07g/mol
Monoisotopic Mass:
1028.413g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
359A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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