methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol

C26H33BrN4O6 — CID 158116322

IUPACmethyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol
SMILESC#CCC(C)(C)O.COC(=O)c1cnc(N)c(Br)c1.COC(=O)c1cnc(N)c(C#CCC(C)(C)O)c1
InChIInChI=1S/C13H16N2O3.C7H7BrN2O2.C6H10O/c1-13(2,17)6-4-5-9-7-10(12(16)18-3)8-15-11(9)14;1-12-7(11)4-2-5(8)6(9)10-3-4;1-4-5-6(2,3)7/h7-8,17H,6H2,1-3H3,(H2,14,15);2-3H,1H3,(H2,9,10);1,7H,5H2,2-3H3
InChIKeyFRAXTFYJWAVXTM-UHFFFAOYSA-N
MW577.48 g/mol
LogP2.96
Rot. Bonds4

About methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol

methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol (PubChem CID 158116322) has the molecular formula C26H33BrN4O6 and a molecular weight of 577.48 g/mol. Its IUPAC name is methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol.

Molecular Properties

Compound Namemethyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol
PubChem CID158116322
Molecular FormulaC26H33BrN4O6
Molecular Weight577.48 g/mol
Exact Mass576.16
IUPAC Namemethyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol
SMILESC#CCC(C)(C)O.COC(=O)c1cnc(N)c(Br)c1.COC(=O)c1cnc(N)c(C#CCC(C)(C)O)c1
InChIInChI=1S/C13H16N2O3.C7H7BrN2O2.C6H10O/c1-13(2,17)6-4-5-9-7-10(12(16)18-3)8-15-11(9)14;1-12-7(11)4-2-5(8)6(9)10-3-4;1-4-5-6(2,3)7/h7-8,17H,6H2,1-3H3,(H2,14,15);2-3H,1H3,(H2,9,10);1,7H,5H2,2-3H3
InChIKeyFRAXTFYJWAVXTM-UHFFFAOYSA-N
XLogP2.96
TPSA170.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.48
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol with MolForge

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Launch Full Analysis

Related Compounds

Methyl 5-bromo-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 60156214
methyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 73295685
ethyl 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]pyridine-3-carboxylate
CID 44527067
Methyl 5-bromo-2-[4-[(3-hydroxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156206
Methyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156211
Methyl 5-bromo-2-[4-(cyclopentylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156217
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-methylpiperidin-1-yl]pyridine-3-carboxylate
CID 60156231
Methyl 5-bromo-2-[4-(cycloheptylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156237
Methyl 5-bromo-2-[4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156238
2-Amino-5-bromonicotinic acid
CID 737445
Methyl 2-amino-5-bromonicotinate
CID 2763453
Methyl 5-bromo-2-[4-(2-hydroxyethylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156204

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol?
The IUPAC name of methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol (CID 158116322) is methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol.
What is the SMILES notation for methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol?
The canonical SMILES for methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol is C#CCC(C)(C)O.COC(=O)c1cnc(N)c(Br)c1.COC(=O)c1cnc(N)c(C#CCC(C)(C)O)c1.
What is the InChIKey of methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol?
The InChIKey is FRAXTFYJWAVXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.C7H7BrN2O2.C6H10O/c1-13(2,17)6-4-5-9-7-10(12(16)18-3)8-15-11(9)14;1-12-7(11)4-2-5(8)6(9)10-3-4;1-4-5-6(2,3)7/h7-8,17H,6H2,1-3H3,(H2,14,15);2-3H,1H3,(H2,9,10);1,7H,5H2,2-3H3.
What are the key properties of methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol?
methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol has a molecular weight of 577.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-bromopyridine-3-carboxylate;methyl 6-amino-5-(4-hydroxy-4-methylpent-1-ynyl)pyridine-3-carboxylate;2-methylpent-4-yn-2-ol is sourced from PubChem (CID 158116322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).