methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate

C13H12FN3O3 — CID 114417468

IUPACmethyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(Oc2cc(C)c(N)cc2F)n1
InChIInChI=1S/C13H12FN3O3/c1-7-5-10(8(14)6-9(7)15)20-11-3-4-16-12(17-11)13(18)19-2/h3-6H,15H2,1-2H3
InChIKeyNCWLFZQORQYCNY-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.09
Rot. Bonds3

About methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate

methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate (PubChem CID 114417468) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate
PubChem CID114417468
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Namemethyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(Oc2cc(C)c(N)cc2F)n1
InChIInChI=1S/C13H12FN3O3/c1-7-5-10(8(14)6-9(7)15)20-11-3-4-16-12(17-11)13(18)19-2/h3-6H,15H2,1-2H3
InChIKeyNCWLFZQORQYCNY-UHFFFAOYSA-N
XLogP2.09
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate
CID 103483878
methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate
CID 66287689
methyl 4-(4-amino-2,5-difluorophenoxy)-6-methylpyrimidine-2-carboxylate
CID 66287105
4-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidin-2-amine
CID 114418383
5-fluoro-2-methyl-4-pyridin-4-yloxyaniline
CID 114417665
2-methyl-4-(2-methylpyrimidin-4-yl)oxy-5-propan-2-ylaniline
CID 65216802
5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline
CID 155095425
methyl 4-(2-amino-2-methylpropoxy)pyrimidine-2-carboxylate
CID 66285141
methyl 2-amino-4-fluoro-5-[(6-methyl-3-pyridinyl)oxy]benzoate
CID 62059326
N-[4-(2,5-difluorophenoxy)pyrimidin-2-yl]acetamide
CID 141320406
2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide
CID 141110312
methyl 4-chloropyrimidine-2-carboxylate
CID 64989066

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate (CID 114417468) is methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate is COC(=O)c1nccc(Oc2cc(C)c(N)cc2F)n1.
What is the InChIKey of methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate?
The InChIKey is NCWLFZQORQYCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-7-5-10(8(14)6-9(7)15)20-11-3-4-16-12(17-11)13(18)19-2/h3-6H,15H2,1-2H3.
What are the key properties of methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate?
methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate has a molecular weight of 277.26 g/mol, XLogP of 2.09, 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-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate is sourced from PubChem (CID 114417468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).