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1133784-12-9 | 5-PyriMidinecarboxylic acid, 2-[4-(phenylMethyl)-1-piperazinyl]-, Methyl ester
CAS No: 1133784-12-9 Catalog No: AG0008CT MDL No:
Product Description
Catalog Number:
AG0008CT
Chemical Name:
5-PyriMidinecarboxylic acid, 2-[4-(phenylMethyl)-1-piperazinyl]-, Methyl ester
CAS Number:
1133784-12-9
Molecular Formula:
C17H20N4O2
Molecular Weight:
312.3663
IUPAC Name:
methyl 2-(4-benzylpiperazin-1-yl)pyrimidine-5-carboxylate
InChI:
InChI=1S/C17H20N4O2/c1-23-16(22)15-11-18-17(19-12-15)21-9-7-20(8-10-21)13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3
InChI Key:
IEMNCTDBMYHTEM-UHFFFAOYSA-N
SMILES:
COC(=O)c1cnc(nc1)N1CCN(CC1)Cc1ccccc1
Properties
Complexity:
371
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.159g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
312.373g/mol
Monoisotopic Mass:
312.159g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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