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1158804-17-1 | Benzoic acid, 4-[(2-amino-1,6-dihydro-4-methyl-6-oxo-5-pyrimidinyl)methyl]-3-fluoro-, methyl ester
CAS No: 1158804-17-1 Catalog No: AG000H1A MDL No:
Product Description
Catalog Number:
AG000H1A
Chemical Name:
Benzoic acid, 4-[(2-amino-1,6-dihydro-4-methyl-6-oxo-5-pyrimidinyl)methyl]-3-fluoro-, methyl ester
CAS Number:
1158804-17-1
Molecular Formula:
C14H14FN3O3
Molecular Weight:
291.2777
IUPAC Name:
methyl 4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-fluorobenzoate
InChI:
InChI=1S/C14H14FN3O3/c1-7-10(12(19)18-14(16)17-7)5-8-3-4-9(6-11(8)15)13(20)21-2/h3-4,6H,5H2,1-2H3,(H3,16,17,18,19)
InChI Key:
STGLYBWWSCINRH-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)F)Cc1c(C)nc([nH]c1=O)N
Properties
Complexity:
516
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.102g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
291.282g/mol
Monoisotopic Mass:
291.102g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
93.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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