4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine

C13H20BrN3O — CID 80675882

IUPAC4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine
SMILESCCOc1ncnc(N2CCCCC2CBr)c1C
InChIInChI=1S/C13H20BrN3O/c1-3-18-13-10(2)12(15-9-16-13)17-7-5-4-6-11(17)8-14/h9,11H,3-8H2,1-2H3
InChIKeyGENPAOXPRSBZPF-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.94
Rot. Bonds4

About 4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine

4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine (PubChem CID 80675882) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine.

Molecular Properties

Compound Name4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine
PubChem CID80675882
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine
SMILESCCOc1ncnc(N2CCCCC2CBr)c1C
InChIInChI=1S/C13H20BrN3O/c1-3-18-13-10(2)12(15-9-16-13)17-7-5-4-6-11(17)8-14/h9,11H,3-8H2,1-2H3
InChIKeyGENPAOXPRSBZPF-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

[1-(6-ethoxy-5-methylpyrimidin-4-yl)-3-methylpiperidin-2-yl]methanamine
CID 66327192
[1-(6-methoxy-5-methylpyrimidin-4-yl)azepan-2-yl]methanamine
CID 116640271
N-[[1-(6-methoxy-5-methylpyrimidin-4-yl)piperidin-2-yl]methyl]cyclopropanamine
CID 66325720
[1-(6-methoxy-5-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanamine
CID 66331951
2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyrazine
CID 83063668
2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635723
1-(6-ethoxy-5-methylpyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369719
4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 80676014
4-[4-(chloromethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine
CID 66326378
[1-(6-ethoxy-5-methylpyrimidin-4-yl)piperidin-4-yl]methanamine
CID 66327389
5-bromo-2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyridine
CID 80676805
4-(3-chloropyrrolidin-1-yl)-6-ethoxy-5-methylpyrimidine
CID 66326377

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine?
The IUPAC name of 4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine (CID 80675882) is 4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine.
What is the SMILES notation for 4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine?
The canonical SMILES for 4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine is CCOc1ncnc(N2CCCCC2CBr)c1C.
What is the InChIKey of 4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine?
The InChIKey is GENPAOXPRSBZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-3-18-13-10(2)12(15-9-16-13)17-7-5-4-6-11(17)8-14/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine?
4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-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 4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine is sourced from PubChem (CID 80675882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).