2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride

C29H47Br2ClN4O4 — CID 161159417

IUPAC2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride
SMILESCC(C)(C)C(=O)Cl.CCN(CC)CC.COc1ccc(CC(=O)C(C)(C)C)c(Br)n1.COc1ccc(N)c(Br)n1
InChIInChI=1S/C12H16BrNO2.C6H7BrN2O.C6H15N.C5H9ClO/c1-12(2,3)9(15)7-8-5-6-10(16-4)14-11(8)13;1-10-5-3-2-4(8)6(7)9-5;1-4-7(5-2)6-3;1-5(2,3)4(6)7/h5-6H,7H2,1-4H3;2-3H,8H2,1H3;4-6H2,1-3H3;1-3H3
InChIKeyUPSPCZDQLMTEDY-UHFFFAOYSA-N
MW710.98 g/mol
LogP7.59
Rot. Bonds7

About 2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride

2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride (PubChem CID 161159417) has the molecular formula C29H47Br2ClN4O4 and a molecular weight of 710.98 g/mol. Its IUPAC name is 2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride.

Molecular Properties

Compound Name2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride
PubChem CID161159417
Molecular FormulaC29H47Br2ClN4O4
Molecular Weight710.98 g/mol
Exact Mass708.17
IUPAC Name2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride
SMILESCC(C)(C)C(=O)Cl.CCN(CC)CC.COc1ccc(CC(=O)C(C)(C)C)c(Br)n1.COc1ccc(N)c(Br)n1
InChIInChI=1S/C12H16BrNO2.C6H7BrN2O.C6H15N.C5H9ClO/c1-12(2,3)9(15)7-8-5-6-10(16-4)14-11(8)13;1-10-5-3-2-4(8)6(7)9-5;1-4-7(5-2)6-3;1-5(2,3)4(6)7/h5-6H,7H2,1-4H3;2-3H,8H2,1H3;4-6H2,1-3H3;1-3H3
InChIKeyUPSPCZDQLMTEDY-UHFFFAOYSA-N
XLogP7.59
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.98
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride?
The IUPAC name of 2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride (CID 161159417) is 2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride.
What is the SMILES notation for 2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride?
The canonical SMILES for 2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride is CC(C)(C)C(=O)Cl.CCN(CC)CC.COc1ccc(CC(=O)C(C)(C)C)c(Br)n1.COc1ccc(N)c(Br)n1.
What is the InChIKey of 2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride?
The InChIKey is UPSPCZDQLMTEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2.C6H7BrN2O.C6H15N.C5H9ClO/c1-12(2,3)9(15)7-8-5-6-10(16-4)14-11(8)13;1-10-5-3-2-4(8)6(7)9-5;1-4-7(5-2)6-3;1-5(2,3)4(6)7/h5-6H,7H2,1-4H3;2-3H,8H2,1H3;4-6H2,1-3H3;1-3H3.
What are the key properties of 2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride?
2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride has a molecular weight of 710.98 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxypyridin-3-amine;1-(2-bromo-6-methoxy-3-pyridinyl)-3,3-dimethylbutan-2-one;N,N-diethylethanamine;2,2-dimethylpropanoyl chloride is sourced from PubChem (CID 161159417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).