N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine

C15H18BrN5O — CID 172837037

IUPACN-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine
SMILESCC(C)=CC(=O)Nc1cccc(Br)n1.Nc1cccc(N)n1
InChIInChI=1S/C10H11BrN2O.C5H7N3/c1-7(2)6-10(14)13-9-5-3-4-8(11)12-9;6-4-2-1-3-5(7)8-4/h3-6H,1-2H3,(H,12,13,14);1-3H,(H4,6,7,8)
InChIKeyWHCLHHFNHDUZCN-UHFFFAOYSA-N
MW364.25 g/mol
LogP2.99
Rot. Bonds2

About N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine

N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine (PubChem CID 172837037) has the molecular formula C15H18BrN5O and a molecular weight of 364.25 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine
PubChem CID172837037
Molecular FormulaC15H18BrN5O
Molecular Weight364.25 g/mol
Exact Mass363.07
IUPAC NameN-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine
SMILESCC(C)=CC(=O)Nc1cccc(Br)n1.Nc1cccc(N)n1
InChIInChI=1S/C10H11BrN2O.C5H7N3/c1-7(2)6-10(14)13-9-5-3-4-8(11)12-9;6-4-2-1-3-5(7)8-4/h3-6H,1-2H3,(H,12,13,14);1-3H,(H4,6,7,8)
InChIKeyWHCLHHFNHDUZCN-UHFFFAOYSA-N
XLogP2.99
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine?
The IUPAC name of N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine (CID 172837037) is N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine is CC(C)=CC(=O)Nc1cccc(Br)n1.Nc1cccc(N)n1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine?
The InChIKey is WHCLHHFNHDUZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O.C5H7N3/c1-7(2)6-10(14)13-9-5-3-4-8(11)12-9;6-4-2-1-3-5(7)8-4/h3-6H,1-2H3,(H,12,13,14);1-3H,(H4,6,7,8).
What are the key properties of N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine?
N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine has a molecular weight of 364.25 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-3-methylbut-2-enamide;pyridine-2,6-diamine is sourced from PubChem (CID 172837037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).