ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate

C12H16BrN3O3 — CID 163574241

IUPACethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate
SMILESCCOC(=O)CN(C=O)c1cc(Br)cnc1N(C)C
InChIInChI=1S/C12H16BrN3O3/c1-4-19-11(18)7-16(8-17)10-5-9(13)6-14-12(10)15(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyGCASYDSMBBCCLX-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.44
Rot. Bonds6

About ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate

ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate (PubChem CID 163574241) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate
PubChem CID163574241
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Nameethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate
SMILESCCOC(=O)CN(C=O)c1cc(Br)cnc1N(C)C
InChIInChI=1S/C12H16BrN3O3/c1-4-19-11(18)7-16(8-17)10-5-9(13)6-14-12(10)15(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyGCASYDSMBBCCLX-UHFFFAOYSA-N
XLogP1.44
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate?
The IUPAC name of ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate (CID 163574241) is ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate.
What is the SMILES notation for ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate?
The canonical SMILES for ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate is CCOC(=O)CN(C=O)c1cc(Br)cnc1N(C)C.
What is the InChIKey of ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate?
The InChIKey is GCASYDSMBBCCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-4-19-11(18)7-16(8-17)10-5-9(13)6-14-12(10)15(2)3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate?
ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate has a molecular weight of 330.18 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-bromo-2-(dimethylamino)-3-pyridinyl]-formylamino]acetate is sourced from PubChem (CID 163574241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).