5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate

C18H22Br2N4O4 — CID 159099840

IUPAC5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate
SMILESCCNc1ncc(Br)cc1C(=O)O.CCNc1ncc(Br)cc1C(=O)OCC
InChIInChI=1S/C10H13BrN2O2.C8H9BrN2O2/c1-3-12-9-8(10(14)15-4-2)5-7(11)6-13-9;1-2-10-7-6(8(12)13)3-5(9)4-11-7/h5-6H,3-4H2,1-2H3,(H,12,13);3-4H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyKDDHOEJRQMNHEP-UHFFFAOYSA-N
MW518.21 g/mol
LogP4.43
Rot. Bonds7

About 5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate

5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate (PubChem CID 159099840) has the molecular formula C18H22Br2N4O4 and a molecular weight of 518.21 g/mol. Its IUPAC name is 5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Name5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate
PubChem CID159099840
Molecular FormulaC18H22Br2N4O4
Molecular Weight518.21 g/mol
Exact Mass516.00
IUPAC Name5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate
SMILESCCNc1ncc(Br)cc1C(=O)O.CCNc1ncc(Br)cc1C(=O)OCC
InChIInChI=1S/C10H13BrN2O2.C8H9BrN2O2/c1-3-12-9-8(10(14)15-4-2)5-7(11)6-13-9;1-2-10-7-6(8(12)13)3-5(9)4-11-7/h5-6H,3-4H2,1-2H3,(H,12,13);3-4H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyKDDHOEJRQMNHEP-UHFFFAOYSA-N
XLogP4.43
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.21
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-bromonicotinate
CID 24751572
Methyl 5-bromo-2-[4-[(3-hydroxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156206
methyl 5-bromo-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156210
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-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 60156221
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-methylpiperidin-1-yl]pyridine-3-carboxylate
CID 60156231
Propan-2-yl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156234
Methyl 5-bromo-2-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156235

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate?
The IUPAC name of 5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate (CID 159099840) is 5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate.
What is the SMILES notation for 5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate?
The canonical SMILES for 5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate is CCNc1ncc(Br)cc1C(=O)O.CCNc1ncc(Br)cc1C(=O)OCC.
What is the InChIKey of 5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate?
The InChIKey is KDDHOEJRQMNHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2.C8H9BrN2O2/c1-3-12-9-8(10(14)15-4-2)5-7(11)6-13-9;1-2-10-7-6(8(12)13)3-5(9)4-11-7/h5-6H,3-4H2,1-2H3,(H,12,13);3-4H,2H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate?
5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate has a molecular weight of 518.21 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(ethylamino)pyridine-3-carboxylic acid;ethyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 159099840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).