methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate

C12H9BrFN3O3 — CID 103483878

IUPACmethyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(Oc2cc(F)c(Br)cc2N)n1
InChIInChI=1S/C12H9BrFN3O3/c1-19-12(18)11-16-3-2-10(17-11)20-9-5-7(14)6(13)4-8(9)15/h2-5H,15H2,1H3
InChIKeyRSMKSWMKFUIKGF-UHFFFAOYSA-N
MW342.12 g/mol
LogP2.54
Rot. Bonds3

About methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate

methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate (PubChem CID 103483878) has the molecular formula C12H9BrFN3O3 and a molecular weight of 342.12 g/mol. Its IUPAC name is methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate
PubChem CID103483878
Molecular FormulaC12H9BrFN3O3
Molecular Weight342.12 g/mol
Exact Mass340.98
IUPAC Namemethyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(Oc2cc(F)c(Br)cc2N)n1
InChIInChI=1S/C12H9BrFN3O3/c1-19-12(18)11-16-3-2-10(17-11)20-9-5-7(14)6(13)4-8(9)15/h2-5H,15H2,1H3
InChIKeyRSMKSWMKFUIKGF-UHFFFAOYSA-N
XLogP2.54
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate
CID 114417468
methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate
CID 66287689
4-(2-amino-4-bromo-5-fluorophenoxy)pyridine-2-carboxamide
CID 103483894
methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate
CID 66287105
6-(2-amino-4-bromo-5-fluorophenoxy)-N-ethylpyridazine-3-carboxamide
CID 103483857
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
5-bromo-2-[(5-tert-butyl-2-pyridinyl)oxy]-4-fluoroaniline
CID 107875013
5-bromo-2-(4-ethoxyphenoxy)-4-fluoroaniline
CID 66111157
methyl 4-(2-amino-2-methylpropoxy)pyrimidine-2-carboxylate
CID 66285141
2-(2-amino-4-bromo-5-fluorophenoxy)propanamide
CID 103483009
5-bromo-4-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]aniline
CID 103483695
5-bromo-4-fluoro-2-(1,3-thiazol-2-yloxy)aniline
CID 103483890

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate (CID 103483878) is methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate is COC(=O)c1nccc(Oc2cc(F)c(Br)cc2N)n1.
What is the InChIKey of methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate?
The InChIKey is RSMKSWMKFUIKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O3/c1-19-12(18)11-16-3-2-10(17-11)20-9-5-7(14)6(13)4-8(9)15/h2-5H,15H2,1H3.
What are the key properties of methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate?
methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate has a molecular weight of 342.12 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate is sourced from PubChem (CID 103483878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).