4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid

C47H63Br2N7O11 — CID 159483151

IUPAC4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(Br)ccn1.CC(C)(C)OC(=O)c1cc(NC2CCOCC2)ccn1.NC1CCOCC1.O=C(O)c1cc(Br)ccn1.O=C(O)c1cc(NC2CCOCC2)ccn1
InChIInChI=1S/C15H22N2O3.C11H14N2O3.C10H12BrNO2.C6H4BrNO2.C5H11NO/c1-15(2,3)20-14(18)13-10-12(4-7-16-13)17-11-5-8-19-9-6-11;14-11(15)10-7-9(1-4-12-10)13-8-2-5-16-6-3-8;1-10(2,3)14-9(13)8-6-7(11)4-5-12-8;7-4-1-2-8-5(3-4)6(9)10;6-5-1-3-7-4-2-5/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,16,17);1,4,7-8H,2-3,5-6H2,(H,12,13)(H,14,15);4-6H,1-3H3;1-3H,(H,9,10);5H,1-4,6H2
InChIKeyLXGFCGSUYFXKEB-UHFFFAOYSA-N
MW1061.87 g/mol
LogP8.46
Rot. Bonds8

About 4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid

4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid (PubChem CID 159483151) has the molecular formula C47H63Br2N7O11 and a molecular weight of 1061.87 g/mol. Its IUPAC name is 4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid
PubChem CID159483151
Molecular FormulaC47H63Br2N7O11
Molecular Weight1061.87 g/mol
Exact Mass1059.30
IUPAC Name4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(Br)ccn1.CC(C)(C)OC(=O)c1cc(NC2CCOCC2)ccn1.NC1CCOCC1.O=C(O)c1cc(Br)ccn1.O=C(O)c1cc(NC2CCOCC2)ccn1
InChIInChI=1S/C15H22N2O3.C11H14N2O3.C10H12BrNO2.C6H4BrNO2.C5H11NO/c1-15(2,3)20-14(18)13-10-12(4-7-16-13)17-11-5-8-19-9-6-11;14-11(15)10-7-9(1-4-12-10)13-8-2-5-16-6-3-8;1-10(2,3)14-9(13)8-6-7(11)4-5-12-8;7-4-1-2-8-5(3-4)6(9)10;6-5-1-3-7-4-2-5/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,16,17);1,4,7-8H,2-3,5-6H2,(H,12,13)(H,14,15);4-6H,1-3H3;1-3H,(H,9,10);5H,1-4,6H2
InChIKeyLXGFCGSUYFXKEB-UHFFFAOYSA-N
XLogP8.46
TPSA256.53 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.87
LogP ≤ 58.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-bromopyridine-2-carboxylate;morpholine;4-morpholin-4-ylpyridine-2-carboxylic acid
CID 157732211
5-Bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate
CID 158127479
3-aminopiperidine-2,6-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158271643
Methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 158526359
bis(N-hydroxy-4-morpholin-4-ylpyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-4-morpholin-4-ylpyridine-2-carboxamide;4-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride
CID 158593652
2-Bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid
CID 159024816
5-Bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate
CID 159192438
4-aminopyridine-2-carbaldehyde;(4-amino-2-pyridinyl)methanol;methyl 4-aminopyridine-2-carboxylate;2-[[(3S)-3-methylmorpholin-4-yl]methyl]pyridin-4-amine
CID 159384885
bis(4-(benzylamino)-N-hydroxypyridine-2-carboxamide);4-(benzylamino)-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;4-bromo-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid
CID 160205499
2-bromo-5-fluoropyridin-4-amine;tert-butyl N-(2-bromo-5-fluoro-4-pyridinyl)carbamate;ethyl 4-amino-5-fluoropyridine-2-carboxylate;molecular hydrogen
CID 160308220
acetic acid;2-bromo-3-methylpyridine;(1R)-2-bromo-1-(3-methyl-2-pyridinyl)ethanol;2-bromo-1-(3-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(3-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-3-methylpyridine;methane;2-methylpropan-2-amine;1-(3-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane
CID 160417219
potassium;4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;cyclobutanamine;4-(cyclobutylamino)pyridine-2-carboxylic acid;N-cyclobutyl-4-(cyclobutylamino)pyridine-2-carboxamide;hydroxide
CID 161214727

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid?
The IUPAC name of 4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid (CID 159483151) is 4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid is CC(C)(C)OC(=O)c1cc(Br)ccn1.CC(C)(C)OC(=O)c1cc(NC2CCOCC2)ccn1.NC1CCOCC1.O=C(O)c1cc(Br)ccn1.O=C(O)c1cc(NC2CCOCC2)ccn1.
What is the InChIKey of 4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid?
The InChIKey is LXGFCGSUYFXKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.C11H14N2O3.C10H12BrNO2.C6H4BrNO2.C5H11NO/c1-15(2,3)20-14(18)13-10-12(4-7-16-13)17-11-5-8-19-9-6-11;14-11(15)10-7-9(1-4-12-10)13-8-2-5-16-6-3-8;1-10(2,3)14-9(13)8-6-7(11)4-5-12-8;7-4-1-2-8-5(3-4)6(9)10;6-5-1-3-7-4-2-5/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,16,17);1,4,7-8H,2-3,5-6H2,(H,12,13)(H,14,15);4-6H,1-3H3;1-3H,(H,9,10);5H,1-4,6H2.
What are the key properties of 4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid?
4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid has a molecular weight of 1061.87 g/mol, XLogP of 8.46, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridine-2-carboxylic acid;tert-butyl 4-bromopyridine-2-carboxylate;tert-butyl 4-(oxan-4-ylamino)pyridine-2-carboxylate;oxan-4-amine;4-(oxan-4-ylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 159483151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).