6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate

C18H21BrN4O4 — CID 158853353

IUPAC6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.COC(=O)/C=C/c1cccc(N)n1.Nc1cccc(Br)n1
InChIInChI=1S/C9H10N2O2.C5H5BrN2.C4H6O2/c1-13-9(12)6-5-7-3-2-4-8(10)11-7;6-4-2-1-3-5(7)8-4;1-3-4(5)6-2/h2-6H,1H3,(H2,10,11);1-3H,(H2,7,8);3H,1H2,2H3/b6-5+;;
InChIKeyIZSVITORSDKJDA-TXOOBNKBSA-N
MW437.29 g/mol
LogP2.62
Rot. Bonds3

About 6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate

6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate (PubChem CID 158853353) has the molecular formula C18H21BrN4O4 and a molecular weight of 437.29 g/mol. Its IUPAC name is 6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate.

Molecular Properties

Compound Name6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate
PubChem CID158853353
Molecular FormulaC18H21BrN4O4
Molecular Weight437.29 g/mol
Exact Mass436.07
IUPAC Name6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.COC(=O)/C=C/c1cccc(N)n1.Nc1cccc(Br)n1
InChIInChI=1S/C9H10N2O2.C5H5BrN2.C4H6O2/c1-13-9(12)6-5-7-3-2-4-8(10)11-7;6-4-2-1-3-5(7)8-4;1-3-4(5)6-2/h2-6H,1H3,(H2,10,11);1-3H,(H2,7,8);3H,1H2,2H3/b6-5+;;
InChIKeyIZSVITORSDKJDA-TXOOBNKBSA-N
XLogP2.62
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate?
The IUPAC name of 6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate (CID 158853353) is 6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate.
What is the SMILES notation for 6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate?
The canonical SMILES for 6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate is C=CC(=O)OC.COC(=O)/C=C/c1cccc(N)n1.Nc1cccc(Br)n1.
What is the InChIKey of 6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate?
The InChIKey is IZSVITORSDKJDA-TXOOBNKBSA-N. The full InChI is InChI=1S/C9H10N2O2.C5H5BrN2.C4H6O2/c1-13-9(12)6-5-7-3-2-4-8(10)11-7;6-4-2-1-3-5(7)8-4;1-3-4(5)6-2/h2-6H,1H3,(H2,10,11);1-3H,(H2,7,8);3H,1H2,2H3/b6-5+;;.
What are the key properties of 6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate?
6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate has a molecular weight of 437.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 158853353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).