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

C14H22ClN3O — CID 66333215

IUPAC4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine
SMILESCCCOc1cc(N2CCCCC2CCCl)ncn1
InChIInChI=1S/C14H22ClN3O/c1-2-9-19-14-10-13(16-11-17-14)18-8-4-3-5-12(18)6-7-15/h10-12H,2-9H2,1H3
InChIKeyCZTDBTHEQQRHCC-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.25
Rot. Bonds6

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

4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine (PubChem CID 66333215) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine.

Molecular Properties

Compound Name4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine
PubChem CID66333215
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine
SMILESCCCOc1cc(N2CCCCC2CCCl)ncn1
InChIInChI=1S/C14H22ClN3O/c1-2-9-19-14-10-13(16-11-17-14)18-8-4-3-5-12(18)6-7-15/h10-12H,2-9H2,1H3
InChIKeyCZTDBTHEQQRHCC-UHFFFAOYSA-N
XLogP3.25
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.25
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

4-[2-(2-chloroethyl)piperidin-1-yl]-6-ethoxypyrimidine
CID 66331141
N-methyl-2-[1-(6-propoxypyrimidin-4-yl)piperidin-2-yl]ethanamine
CID 66331777
N-[[1-(6-propoxypyrimidin-4-yl)piperidin-2-yl]methyl]propan-1-amine
CID 66331992
4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine
CID 80663054
2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine
CID 115973842
2-[1-(6-propoxypyrimidin-4-yl)pyrrolidin-2-yl]acetic acid
CID 66333388
2-methyl-N-[[1-(6-propoxypyrimidin-4-yl)pyrrolidin-2-yl]methyl]propan-1-amine
CID 66331786
N-[[1-(6-ethoxypyrimidin-4-yl)piperidin-2-yl]methyl]ethanamine
CID 66318799
3-[1-(6-ethoxypyrimidin-4-yl)pyrrolidin-2-yl]propan-1-amine
CID 66332370
4-[2-(2-chloroethyl)piperidin-1-yl]pyrimidine
CID 63391999
4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethylpyrimidine
CID 80670776
[4-methyl-1-(6-propoxypyrimidin-4-yl)piperazin-2-yl]methanamine
CID 80506286

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine?
The IUPAC name of 4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine (CID 66333215) is 4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine.
What is the SMILES notation for 4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine?
The canonical SMILES for 4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine is CCCOc1cc(N2CCCCC2CCCl)ncn1.
What is the InChIKey of 4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine?
The InChIKey is CZTDBTHEQQRHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-2-9-19-14-10-13(16-11-17-14)18-8-4-3-5-12(18)6-7-15/h10-12H,2-9H2,1H3.
What are the key properties of 4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine?
4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine has a molecular weight of 283.80 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine is sourced from PubChem (CID 66333215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).