ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate

C12H17BrN2O2 — CID 162369553

IUPACethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)ccc1NCC(C)C
InChIInChI=1S/C12H17BrN2O2/c1-4-17-12(16)11-9(14-7-8(2)3)5-6-10(13)15-11/h5-6,8,14H,4,7H2,1-3H3
InChIKeySMKHYXKBDXKDIN-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.09
Rot. Bonds5

About ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate

ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate (PubChem CID 162369553) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate
PubChem CID162369553
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Nameethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)ccc1NCC(C)C
InChIInChI=1S/C12H17BrN2O2/c1-4-17-12(16)11-9(14-7-8(2)3)5-6-10(13)15-11/h5-6,8,14H,4,7H2,1-3H3
InChIKeySMKHYXKBDXKDIN-UHFFFAOYSA-N
XLogP3.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-acetamido-6-bromopyridine-2-carboxylate
CID 90044467
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 4-cyano-3-(2-methylpropylamino)benzoate
CID 67405767
ethyl 6-bromo-3-(ethylamino)-5-methylpyridine-2-carboxylate
CID 166990226
ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate
CID 158310028
ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate
CID 90044112
ethyl 2-amino-5-(2-methylpropylamino)benzoate
CID 61312656
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate
CID 63963972
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate (CID 162369553) is ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate is CCOC(=O)c1nc(Br)ccc1NCC(C)C.
What is the InChIKey of ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate?
The InChIKey is SMKHYXKBDXKDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-4-17-12(16)11-9(14-7-8(2)3)5-6-10(13)15-11/h5-6,8,14H,4,7H2,1-3H3.
What are the key properties of ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate?
ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate has a molecular weight of 301.18 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate is sourced from PubChem (CID 162369553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).