methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate

C12H10BrN3O3 — CID 66287689

IUPACmethyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(Oc2ccc(Br)cc2N)n1
InChIInChI=1S/C12H10BrN3O3/c1-18-12(17)11-15-5-4-10(16-11)19-9-3-2-7(13)6-8(9)14/h2-6H,14H2,1H3
InChIKeyDSMMTHKGDZQWHQ-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.40
Rot. Bonds3

About methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate

methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate (PubChem CID 66287689) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate
PubChem CID66287689
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Namemethyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(Oc2ccc(Br)cc2N)n1
InChIInChI=1S/C12H10BrN3O3/c1-18-12(17)11-15-5-4-10(16-11)19-9-3-2-7(13)6-8(9)14/h2-6H,14H2,1H3
InChIKeyDSMMTHKGDZQWHQ-UHFFFAOYSA-N
XLogP2.40
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.40
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-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate
CID 103483878
methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate
CID 114417468
methyl 4-(2-amino-4-bromophenoxy)pyridine-2-carboxylate
CID 66287690
5-bromo-2-[(5-bromo-6-methyl-2-pyridinyl)oxy]aniline
CID 114047333
methyl 4-(2-amino-2-methylpropoxy)pyrimidine-2-carboxylate
CID 66285141
5-bromo-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]aniline
CID 65431100
5-bromo-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 66330854
5-bromo-2-(4-methoxyphenoxy)aniline
CID 26190467
methyl 5-amino-6-(4-bromo-2-methylphenoxy)pyridine-2-carboxylate
CID 114408949
4-(4-bromo-2-propan-2-ylphenoxy)pyrimidin-2-amine
CID 113303074
methyl 3-amino-2-(5-bromo-2-methylphenoxy)pyridine-4-carboxylate
CID 107285352
[4-(2,4-dibromophenoxy)pyrimidin-2-yl]hydrazine
CID 80922224

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate (CID 66287689) is methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate is COC(=O)c1nccc(Oc2ccc(Br)cc2N)n1.
What is the InChIKey of methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate?
The InChIKey is DSMMTHKGDZQWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-18-12(17)11-15-5-4-10(16-11)19-9-3-2-7(13)6-8(9)14/h2-6H,14H2,1H3.
What are the key properties of methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate?
methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate has a molecular weight of 324.13 g/mol, XLogP of 2.40, 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-bromophenoxy)pyrimidine-2-carboxylate is sourced from PubChem (CID 66287689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).