[2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate

C20H22Br2N2O4 — CID 101079210

IUPAC[2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCc1ccnc(-c2cc(COC(=O)C(C)(C)Br)ccn2)c1
InChIInChI=1S/C20H22Br2N2O4/c1-19(2,21)17(25)27-11-13-5-7-23-15(9-13)16-10-14(6-8-24-16)12-28-18(26)20(3,4)22/h5-10H,11-12H2,1-4H3
InChIKeyNVSIBPPHRCDRFJ-UHFFFAOYSA-N
MW514.21 g/mol
LogP4.58
Rot. Bonds7

About [2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate

[2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate (PubChem CID 101079210) has the molecular formula C20H22Br2N2O4 and a molecular weight of 514.21 g/mol. Its IUPAC name is [2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate
PubChem CID101079210
Molecular FormulaC20H22Br2N2O4
Molecular Weight514.21 g/mol
Exact Mass511.99
IUPAC Name[2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCc1ccnc(-c2cc(COC(=O)C(C)(C)Br)ccn2)c1
InChIInChI=1S/C20H22Br2N2O4/c1-19(2,21)17(25)27-11-13-5-7-23-15(9-13)16-10-14(6-8-24-16)12-28-18(26)20(3,4)22/h5-10H,11-12H2,1-4H3
InChIKeyNVSIBPPHRCDRFJ-UHFFFAOYSA-N
XLogP4.58
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.21
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate?
The IUPAC name of [2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate (CID 101079210) is [2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for [2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate?
The canonical SMILES for [2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCc1ccnc(-c2cc(COC(=O)C(C)(C)Br)ccn2)c1.
What is the InChIKey of [2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate?
The InChIKey is NVSIBPPHRCDRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2N2O4/c1-19(2,21)17(25)27-11-13-5-7-23-15(9-13)16-10-14(6-8-24-16)12-28-18(26)20(3,4)22/h5-10H,11-12H2,1-4H3.
What are the key properties of [2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate?
[2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate has a molecular weight of 514.21 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 101079210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).