methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate

C14H13BrN2O2 — CID 172823678

IUPACmethyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2c(Br)ccnc2N)cc1C
InChIInChI=1S/C14H13BrN2O2/c1-8-7-9(3-4-10(8)14(18)19-2)12-11(15)5-6-17-13(12)16/h3-7H,1-2H3,(H2,16,17)
InChIKeyUOJGDURFGZWXLW-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.19
Rot. Bonds2

About methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate

methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate (PubChem CID 172823678) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate
PubChem CID172823678
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Namemethyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2c(Br)ccnc2N)cc1C
InChIInChI=1S/C14H13BrN2O2/c1-8-7-9(3-4-10(8)14(18)19-2)12-11(15)5-6-17-13(12)16/h3-7H,1-2H3,(H2,16,17)
InChIKeyUOJGDURFGZWXLW-UHFFFAOYSA-N
XLogP3.19
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate?
The IUPAC name of methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate (CID 172823678) is methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate?
The canonical SMILES for methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate is COC(=O)c1ccc(-c2c(Br)ccnc2N)cc1C.
What is the InChIKey of methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate?
The InChIKey is UOJGDURFGZWXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-8-7-9(3-4-10(8)14(18)19-2)12-11(15)5-6-17-13(12)16/h3-7H,1-2H3,(H2,16,17).
What are the key properties of methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate?
methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate has a molecular weight of 321.17 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate is sourced from PubChem (CID 172823678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).