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160031-37-8 | Pyrido[2,3-d]pyrimidine-5-carboxylic acid, 1,2,3,4-tetrahydro-7-methyl-2,4-dioxo-3-phenyl-1-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, ethyl ester
CAS No: 160031-37-8 Catalog No: AG001RMB MDL No:
Product Description
Catalog Number:
AG001RMB
Chemical Name:
Pyrido[2,3-d]pyrimidine-5-carboxylic acid, 1,2,3,4-tetrahydro-7-methyl-2,4-dioxo-3-phenyl-1-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, ethyl ester
CAS Number:
160031-37-8
Molecular Formula:
C29H33N7O4
Molecular Weight:
543.6168
IUPAC Name:
ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-5-carboxylate
InChI:
InChI=1S/C29H33N7O4/c1-3-40-27(38)23-20-21(2)32-25-24(23)26(37)36(22-10-5-4-6-11-22)29(39)35(25)15-8-7-14-33-16-18-34(19-17-33)28-30-12-9-13-31-28/h4-6,9-13,20H,3,7-8,14-19H2,1-2H3
InChI Key:
GIOYYUIAQGOYMQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(C)nc2c1c(=O)n(c(=O)n2CCCCN1CCN(CC1)c1ncccn1)c1ccccc1
NSC Number:
683340
Properties
Complexity:
870
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
543.259g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
543.628g/mol
Monoisotopic Mass:
543.259g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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