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245450-04-8 | 1-Piperazinecarboxylic acid, 4-(6-amino-5-nitro-4-pyrimidinyl)-, 1,1-dimethylethyl ester
CAS No: 245450-04-8 Catalog No: AG002OI0 MDL No:
Product Description
Catalog Number:
AG002OI0
Chemical Name:
1-Piperazinecarboxylic acid, 4-(6-amino-5-nitro-4-pyrimidinyl)-, 1,1-dimethylethyl ester
CAS Number:
245450-04-8
Molecular Formula:
C13H20N6O4
Molecular Weight:
324.3357
IUPAC Name:
tert-butyl 4-(6-amino-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
InChI:
InChI=1S/C13H20N6O4/c1-13(2,3)23-12(20)18-6-4-17(5-7-18)11-9(19(21)22)10(14)15-8-16-11/h8H,4-7H2,1-3H3,(H2,14,15,16)
InChI Key:
LNXNCBYJFQILQY-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)c1ncnc(c1[N+](=O)[O-])N)OC(C)(C)C
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.155g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
324.341g/mol
Monoisotopic Mass:
324.155g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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