2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine

C13H20BrN3O — CID 112635723

IUPAC2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine
SMILESCCOc1cc(C)nc(N2CCCCC2CBr)n1
InChIInChI=1S/C13H20BrN3O/c1-3-18-12-8-10(2)15-13(16-12)17-7-5-4-6-11(17)9-14/h8,11H,3-7,9H2,1-2H3
InChIKeyCXHLFLDRZRZSJF-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.94
Rot. Bonds4

About 2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine

2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine (PubChem CID 112635723) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine.

Molecular Properties

Compound Name2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine
PubChem CID112635723
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine
SMILESCCOc1cc(C)nc(N2CCCCC2CBr)n1
InChIInChI=1S/C13H20BrN3O/c1-3-18-12-8-10(2)15-13(16-12)17-7-5-4-6-11(17)9-14/h8,11H,3-7,9H2,1-2H3
InChIKeyCXHLFLDRZRZSJF-UHFFFAOYSA-N
XLogP2.94
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635765
2-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-2-yl]acetic acid
CID 115972951
2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635563
2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine
CID 115973842
[1-(4-ethoxypyrimidin-2-yl)piperidin-2-yl]methanamine
CID 112638544
2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane
CID 116638703
2-[2-(2-chloropropyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine
CID 112748216
N-[[1-(4-methoxy-6-methylpyrimidin-2-yl)piperidin-2-yl]methyl]-2-methylpropan-2-amine
CID 115973799
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228712
2-[2-(chloromethyl)piperidin-1-yl]-6-ethoxypyridine
CID 55212201
1-[1-(4-methyl-6-propoxypyrimidin-2-yl)piperidin-2-yl]ethanamine
CID 115973416
1-[1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-2-yl]-N-methylmethanamine
CID 112635132

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine?
The IUPAC name of 2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine (CID 112635723) is 2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine.
What is the SMILES notation for 2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine?
The canonical SMILES for 2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine is CCOc1cc(C)nc(N2CCCCC2CBr)n1.
What is the InChIKey of 2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine?
The InChIKey is CXHLFLDRZRZSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-3-18-12-8-10(2)15-13(16-12)17-7-5-4-6-11(17)9-14/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine?
2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine has a molecular weight of 314.23 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine is sourced from PubChem (CID 112635723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).