methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate

C10H13BrN2O2 — CID 105366747

IUPACmethyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)CCNc1ncc(C)cc1Br
InChIInChI=1S/C10H13BrN2O2/c1-7-5-8(11)10(13-6-7)12-4-3-9(14)15-2/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyMNGGETUOHBKPJD-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.13
Rot. Bonds4

About methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate

methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate (PubChem CID 105366747) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate
PubChem CID105366747
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Namemethyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)CCNc1ncc(C)cc1Br
InChIInChI=1S/C10H13BrN2O2/c1-7-5-8(11)10(13-6-7)12-4-3-9(14)15-2/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyMNGGETUOHBKPJD-UHFFFAOYSA-N
XLogP2.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate (CID 105366747) is methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate is COC(=O)CCNc1ncc(C)cc1Br.
What is the InChIKey of methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is MNGGETUOHBKPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-7-5-8(11)10(13-6-7)12-4-3-9(14)15-2/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate?
methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 273.13 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-5-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 105366747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).