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1245646-44-9

1245646-44-9 | 7H-PyriMido[4,5-d]azepine-7-carboxylic acid, 2-aMino-3,4,5,6,8,9-hexahydro-4-oxo-, 1,1-diMethylethyl ester

CAS No: 1245646-44-9 Catalog No: AG000MBD MDL No:

Product Description

Catalog Number:
AG000MBD
Chemical Name:
7H-PyriMido[4,5-d]azepine-7-carboxylic acid, 2-aMino-3,4,5,6,8,9-hexahydro-4-oxo-, 1,1-diMethylethyl ester
CAS Number:
1245646-44-9
Molecular Formula:
C13H20N4O3
Molecular Weight:
280.3229
IUPAC Name:
tert-butyl 2-amino-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
InChI:
InChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)17-6-4-8-9(5-7-17)15-11(14)16-10(8)18/h4-7H2,1-3H3,(H3,14,15,16,18)
InChI Key:
XLCFXKNEBCPQIB-UHFFFAOYSA-N
SMILES:
O=C(N1CCc2c(CC1)c(=O)[nH]c(n2)N)OC(C)(C)C

Properties

Complexity:
502  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.154g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
280.328g/mol
Monoisotopic Mass:
280.154g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
97A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1  

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