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815586-90-4 | Acetic acid, hydroxy-, compd. with ethyl[2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamate
CAS No: 815586-90-4 Catalog No: AG005JU2 MDL No:
Product Description
Catalog Number:
AG005JU2
Chemical Name:
Acetic acid, hydroxy-, compd. with ethyl[2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamate
CAS Number:
815586-90-4
Molecular Formula:
C17H21FN4O5
Molecular Weight:
380.3708
IUPAC Name:
[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]-ethylcarbamic acid;2-hydroxyacetic acid
InChI:
InChI=1S/C15H17FN4O2.C2H4O3/c1-2-20(15(21)22)12-7-8-13(19-14(12)17)18-9-10-3-5-11(16)6-4-10;3-1-2(4)5/h3-8H,2,9H2,1H3,(H,21,22)(H3,17,18,19);3H,1H2,(H,4,5)
InChI Key:
DPCSLHULGKUIBY-UHFFFAOYSA-N
SMILES:
CCN(c1ccc(nc1N)NCc1ccc(cc1)F)C(=O)O.OCC(=O)O
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
380.15g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
380.376g/mol
Monoisotopic Mass:
380.15g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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