(4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate

C17H15BrClN3O3 — CID 138594973

IUPAC(4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate
SMILESCc1ccc(COC(=O)c2nc(C3CC(Br)=NO3)cc(N)c2Cl)cc1
InChIInChI=1S/C17H15BrClN3O3/c1-9-2-4-10(5-3-9)8-24-17(23)16-15(19)11(20)6-12(21-16)13-7-14(18)22-25-13/h2-6,13H,7-8H2,1H3,(H2,20,21)
InChIKeyJPIDVDLIHNNQIJ-UHFFFAOYSA-N
MW424.68 g/mol
LogP4.15
Rot. Bonds4

About (4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate

(4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate (PubChem CID 138594973) has the molecular formula C17H15BrClN3O3 and a molecular weight of 424.68 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate
PubChem CID138594973
Molecular FormulaC17H15BrClN3O3
Molecular Weight424.68 g/mol
Exact Mass423.00
IUPAC Name(4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate
SMILESCc1ccc(COC(=O)c2nc(C3CC(Br)=NO3)cc(N)c2Cl)cc1
InChIInChI=1S/C17H15BrClN3O3/c1-9-2-4-10(5-3-9)8-24-17(23)16-15(19)11(20)6-12(21-16)13-7-14(18)22-25-13/h2-6,13H,7-8H2,1H3,(H2,20,21)
InChIKeyJPIDVDLIHNNQIJ-UHFFFAOYSA-N
XLogP4.15
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.68
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate with MolForge

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Related Compounds

(4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate
CID 138594907
benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate
CID 58126345
benzyl 4-amino-3-chloro-5-fluoro-6-(4-methylphenyl)pyridine-2-carboxylate
CID 123351569
methyl 3-chloro-4-(methylamino)-6-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)pyridine-2-carboxylate
CID 138617598
(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16577218
(4-methylphenyl)methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131429
ethyl 4-amino-3-chloro-6-(2,4-dichlorophenyl)pyridine-2-carboxylate
CID 22677283
ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate
CID 122609446
(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706084
(4-methylphenyl)methyl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855429
(4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17060764
(4-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321736

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate (CID 138594973) is (4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate is Cc1ccc(COC(=O)c2nc(C3CC(Br)=NO3)cc(N)c2Cl)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
The InChIKey is JPIDVDLIHNNQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O3/c1-9-2-4-10(5-3-9)8-24-17(23)16-15(19)11(20)6-12(21-16)13-7-14(18)22-25-13/h2-6,13H,7-8H2,1H3,(H2,20,21).
What are the key properties of (4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
(4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate has a molecular weight of 424.68 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate is sourced from PubChem (CID 138594973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).