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1261231-29-1 | 1-Piperidinecarboxylic acid, 4-[[(2-chloro-6-methyl-4-pyrimidinyl)amino]methyl]-, 1,1-dimethylethyl ester
CAS No: 1261231-29-1 Catalog No: AG000ROX MDL No:
Product Description
Catalog Number:
AG000ROX
Chemical Name:
1-Piperidinecarboxylic acid, 4-[[(2-chloro-6-methyl-4-pyrimidinyl)amino]methyl]-, 1,1-dimethylethyl ester
CAS Number:
1261231-29-1
Molecular Formula:
C16H25ClN4O2
Molecular Weight:
340.8483
IUPAC Name:
tert-butyl 4-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
InChI:
InChI=1S/C16H25ClN4O2/c1-11-9-13(20-14(17)19-11)18-10-12-5-7-21(8-6-12)15(22)23-16(2,3)4/h9,12H,5-8,10H2,1-4H3,(H,18,19,20)
InChI Key:
CHDJIQWLJWUXQL-UHFFFAOYSA-N
SMILES:
O=C(N1CCC(CC1)CNc1cc(C)nc(n1)Cl)OC(C)(C)C
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.167g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
340.852g/mol
Monoisotopic Mass:
340.167g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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