methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate

C13H11F2N3O3 — CID 66287105

IUPACmethyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(Oc2cc(F)c(N)cc2F)n1
InChIInChI=1S/C13H11F2N3O3/c1-6-3-11(18-12(17-6)13(19)20-2)21-10-5-7(14)9(16)4-8(10)15/h3-5H,16H2,1-2H3
InChIKeyYVUKGRLUFRHWBH-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.22
Rot. Bonds3

About methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate

methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate (PubChem CID 66287105) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate
PubChem CID66287105
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Namemethyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(Oc2cc(F)c(N)cc2F)n1
InChIInChI=1S/C13H11F2N3O3/c1-6-3-11(18-12(17-6)13(19)20-2)21-10-5-7(14)9(16)4-8(10)15/h3-5H,16H2,1-2H3
InChIKeyYVUKGRLUFRHWBH-UHFFFAOYSA-N
XLogP2.22
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.22
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-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate
CID 66284803
methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate
CID 103483878
methyl 2-amino-4-fluoro-5-[(6-methyl-3-pyridinyl)oxy]benzoate
CID 62059326
4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline
CID 54939493
2,5-difluoro-4-methoxyaniline
CID 45090681
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 4-methyl-6-(methylamino)pyrimidine-2-carboxylate
CID 66284805
methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134645588
methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate
CID 63036791
methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate
CID 66287689
methyl 4-(4-amino-3-methoxycarbonylpyrazol-1-yl)-6-methylpyrimidine-2-carboxylate
CID 107346354

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate (CID 66287105) is methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(Oc2cc(F)c(N)cc2F)n1.
What is the InChIKey of methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate?
The InChIKey is YVUKGRLUFRHWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c1-6-3-11(18-12(17-6)13(19)20-2)21-10-5-7(14)9(16)4-8(10)15/h3-5H,16H2,1-2H3.
What are the key properties of methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate?
methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate has a molecular weight of 295.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 66287105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).