2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide

C20H22BrIN4O8 — CID 158484071

IUPAC2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide
SMILESC=CC(=O)OC.COC(=O)/C=C/c1cnc(N)c(C(=O)O)c1.I.Nc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C10H10N2O4.C6H5BrN2O2.C4H6O2.HI/c1-16-8(13)3-2-6-4-7(10(14)15)9(11)12-5-6;7-3-1-4(6(10)11)5(8)9-2-3;1-3-4(5)6-2;/h2-5H,1H3,(H2,11,12)(H,14,15);1-2H,(H2,8,9)(H,10,11);3H,1H2,2H3;1H/b3-2+;;;
InChIKeyHAJJAPCAQOMDIB-HZBIHQSRSA-N
MW653.22 g/mol
LogP2.64
Rot. Bonds5

About 2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide

2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide (PubChem CID 158484071) has the molecular formula C20H22BrIN4O8 and a molecular weight of 653.22 g/mol. Its IUPAC name is 2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide.

Molecular Properties

Compound Name2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide
PubChem CID158484071
Molecular FormulaC20H22BrIN4O8
Molecular Weight653.22 g/mol
Exact Mass651.97
IUPAC Name2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide
SMILESC=CC(=O)OC.COC(=O)/C=C/c1cnc(N)c(C(=O)O)c1.I.Nc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C10H10N2O4.C6H5BrN2O2.C4H6O2.HI/c1-16-8(13)3-2-6-4-7(10(14)15)9(11)12-5-6;7-3-1-4(6(10)11)5(8)9-2-3;1-3-4(5)6-2;/h2-5H,1H3,(H2,11,12)(H,14,15);1-2H,(H2,8,9)(H,10,11);3H,1H2,2H3;1H/b3-2+;;;
InChIKeyHAJJAPCAQOMDIB-HZBIHQSRSA-N
XLogP2.64
TPSA205.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.22
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide with MolForge

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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
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 2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide?
The IUPAC name of 2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide (CID 158484071) is 2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide.
What is the SMILES notation for 2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide?
The canonical SMILES for 2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide is C=CC(=O)OC.COC(=O)/C=C/c1cnc(N)c(C(=O)O)c1.I.Nc1ncc(Br)cc1C(=O)O.
What is the InChIKey of 2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide?
The InChIKey is HAJJAPCAQOMDIB-HZBIHQSRSA-N. The full InChI is InChI=1S/C10H10N2O4.C6H5BrN2O2.C4H6O2.HI/c1-16-8(13)3-2-6-4-7(10(14)15)9(11)12-5-6;7-3-1-4(6(10)11)5(8)9-2-3;1-3-4(5)6-2;/h2-5H,1H3,(H2,11,12)(H,14,15);1-2H,(H2,8,9)(H,10,11);3H,1H2,2H3;1H/b3-2+;;;.
What are the key properties of 2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide?
2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide has a molecular weight of 653.22 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;methyl prop-2-enoate;hydroiodide is sourced from PubChem (CID 158484071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).