5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine

C13H20ClN3O — CID 83183708

IUPAC5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine
SMILESCCOC1CCN(c2ncc(CCl)c(C)n2)CC1
InChIInChI=1S/C13H20ClN3O/c1-3-18-12-4-6-17(7-5-12)13-15-9-11(8-14)10(2)16-13/h9,12H,3-8H2,1-2H3
InChIKeyKWRATATZMDWKEG-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.53
Rot. Bonds4

About 5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine

5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine (PubChem CID 83183708) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine
PubChem CID83183708
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine
SMILESCCOC1CCN(c2ncc(CCl)c(C)n2)CC1
InChIInChI=1S/C13H20ClN3O/c1-3-18-12-4-6-17(7-5-12)13-15-9-11(8-14)10(2)16-13/h9,12H,3-8H2,1-2H3
InChIKeyKWRATATZMDWKEG-UHFFFAOYSA-N
XLogP2.53
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine (CID 83183708) is 5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine is CCOC1CCN(c2ncc(CCl)c(C)n2)CC1.
What is the InChIKey of 5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine?
The InChIKey is KWRATATZMDWKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-3-18-12-4-6-17(7-5-12)13-15-9-11(8-14)10(2)16-13/h9,12H,3-8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine?
5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine has a molecular weight of 269.78 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-4-methylpyrimidine is sourced from PubChem (CID 83183708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).