2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine

C15H24ClN3O — CID 115973842

IUPAC2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine
SMILESCCCOc1cc(C)nc(N2CCCCC2CCCl)n1
InChIInChI=1S/C15H24ClN3O/c1-3-10-20-14-11-12(2)17-15(18-14)19-9-5-4-6-13(19)7-8-16/h11,13H,3-10H2,1-2H3
InChIKeyIVWBOTKINWUWDW-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.56
Rot. Bonds6

About 2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine

2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine (PubChem CID 115973842) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine
PubChem CID115973842
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine
SMILESCCCOc1cc(C)nc(N2CCCCC2CCCl)n1
InChIInChI=1S/C15H24ClN3O/c1-3-10-20-14-11-12(2)17-15(18-14)19-9-5-4-6-13(19)7-8-16/h11,13H,3-10H2,1-2H3
InChIKeyIVWBOTKINWUWDW-UHFFFAOYSA-N
XLogP3.56
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.56
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-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635563
4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine
CID 66333215
1-[1-(4-methyl-6-propoxypyrimidin-2-yl)piperidin-2-yl]ethanamine
CID 115973416
2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635723
2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-methyl-6-propan-2-yloxypyrimidine
CID 115973852
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
4-[2-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 55184425
2-[2-(2-chloropropyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine
CID 112748216
1-(4-methyl-6-propoxypyrimidin-2-yl)piperidine-4-carboxylic acid
CID 115972892
1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane
CID 115973845
4-[2-(2-chloroethyl)piperidin-1-yl]-6-ethoxypyrimidine
CID 66331141

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine?
The IUPAC name of 2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine (CID 115973842) is 2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine.
What is the SMILES notation for 2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine?
The canonical SMILES for 2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine is CCCOc1cc(C)nc(N2CCCCC2CCCl)n1.
What is the InChIKey of 2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine?
The InChIKey is IVWBOTKINWUWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-3-10-20-14-11-12(2)17-15(18-14)19-9-5-4-6-13(19)7-8-16/h11,13H,3-10H2,1-2H3.
What are the key properties of 2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine?
2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine has a molecular weight of 297.83 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine is sourced from PubChem (CID 115973842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).