4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine

C13H20ClN3 — CID 55185138

IUPAC4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
SMILESCc1cc(N2CCCC(CCCl)C2)nc(C)n1
InChIInChI=1S/C13H20ClN3/c1-10-8-13(16-11(2)15-10)17-7-3-4-12(9-17)5-6-14/h8,12H,3-7,9H2,1-2H3
InChIKeyYDDRYQWPXXJJAI-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.94
Rot. Bonds3

About 4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine

4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine (PubChem CID 55185138) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
PubChem CID55185138
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
SMILESCc1cc(N2CCCC(CCCl)C2)nc(C)n1
InChIInChI=1S/C13H20ClN3/c1-10-8-13(16-11(2)15-10)17-7-3-4-12(9-17)5-6-14/h8,12H,3-7,9H2,1-2H3
InChIKeyYDDRYQWPXXJJAI-UHFFFAOYSA-N
XLogP2.94
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine
CID 80679967
1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-3-amine
CID 62547071
4-[2-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 55184425
1-[1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63267845
7-[3-(2-chloroethyl)piperidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66275354
1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl]ethanone
CID 63846335
2-[1-[4-(hydroxymethyl)-6-methyl-2-pyridinyl]piperidin-3-yl]ethanol
CID 107228576
6-(3-ethylpiperidin-1-yl)-N,2-dimethylpyrimidin-4-amine
CID 80793429
2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine
CID 55212396
1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl]-N-methylethanamine
CID 63852838
2-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,3-thiazole
CID 133328206
4-[3-(2-chloroethyl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrazine
CID 104733894

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine?
The IUPAC name of 4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine (CID 55185138) is 4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine.
What is the SMILES notation for 4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine?
The canonical SMILES for 4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine is Cc1cc(N2CCCC(CCCl)C2)nc(C)n1.
What is the InChIKey of 4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine?
The InChIKey is YDDRYQWPXXJJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-10-8-13(16-11(2)15-10)17-7-3-4-12(9-17)5-6-14/h8,12H,3-7,9H2,1-2H3.
What are the key properties of 4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine?
4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine has a molecular weight of 253.78 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine is sourced from PubChem (CID 55185138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).