4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine

C12H18ClN3O — CID 66331673

IUPAC4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine
SMILESCOc1cc(N2CCCCC2CCl)nc(C)n1
InChIInChI=1S/C12H18ClN3O/c1-9-14-11(7-12(15-9)17-2)16-6-4-3-5-10(16)8-13/h7,10H,3-6,8H2,1-2H3
InChIKeyIOWCMSITGPJEPD-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.39
Rot. Bonds3

About 4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine

4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine (PubChem CID 66331673) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine.

Molecular Properties

Compound Name4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine
PubChem CID66331673
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine
SMILESCOc1cc(N2CCCCC2CCl)nc(C)n1
InChIInChI=1S/C12H18ClN3O/c1-9-14-11(7-12(15-9)17-2)16-6-4-3-5-10(16)8-13/h7,10H,3-6,8H2,1-2H3
InChIKeyIOWCMSITGPJEPD-UHFFFAOYSA-N
XLogP2.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.39
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-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 66331103
1-[1-(6-methoxy-2-methylpyrimidin-4-yl)piperidin-2-yl]ethanamine
CID 66333682
4,6-bis(2-ethylpiperidin-1-yl)-2-methylpyrimidine
CID 112876455
4-[2-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 55184425
methyl 1-(6-methoxy-2-methylpyrimidin-4-yl)piperidine-2-carboxylate
CID 115538357
4-chloro-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 129320611
N-[[1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-2-yl]methyl]ethanamine
CID 66332722
2-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-2-yl]ethanamine
CID 63767587
4-(3-chloropiperidin-1-yl)-6-methoxy-2-methylpyrimidine
CID 66331875
2-[2-(chloromethyl)piperidin-1-yl]-6-ethoxypyridine
CID 55212201
ethyl 1-(6-methoxy-2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 66333084
6-(2-ethylpiperidin-1-yl)-N-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 112876488

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine?
The IUPAC name of 4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine (CID 66331673) is 4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine.
What is the SMILES notation for 4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine?
The canonical SMILES for 4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine is COc1cc(N2CCCCC2CCl)nc(C)n1.
What is the InChIKey of 4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine?
The InChIKey is IOWCMSITGPJEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9-14-11(7-12(15-9)17-2)16-6-4-3-5-10(16)8-13/h7,10H,3-6,8H2,1-2H3.
What are the key properties of 4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine?
4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine has a molecular weight of 255.75 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine is sourced from PubChem (CID 66331673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).