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

C13H20ClN3 — CID 106838422

IUPAC2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(N2CCC(C(C)Cl)CC2)n1
InChIInChI=1S/C13H20ClN3/c1-9-8-10(2)16-13(15-9)17-6-4-12(5-7-17)11(3)14/h8,11-12H,4-7H2,1-3H3
InChIKeyVVBBLWHHAHQGSE-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.94
Rot. Bonds2

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

2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine (PubChem CID 106838422) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine
PubChem CID106838422
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(N2CCC(C(C)Cl)CC2)n1
InChIInChI=1S/C13H20ClN3/c1-9-8-10(2)16-13(15-9)17-6-4-12(5-7-17)11(3)14/h8,11-12H,4-7H2,1-3H3
InChIKeyVVBBLWHHAHQGSE-UHFFFAOYSA-N
XLogP2.94
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

4,6-dimethyl-2-(4-methylpiperidin-1-yl)pyrimidine
CID 78845238
2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine
CID 106838427
3-[4-(1-chloroethyl)piperidin-1-yl]-2,5-dimethylpyrazine
CID 106838567
2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine
CID 106838651
1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 112634894
1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane
CID 99786904
N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]ethanamine
CID 62592824
(R)-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-pyridin-2-ylmethanol
CID 39809044
(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 71638298
3-(4,6-dimethylpyrimidin-2-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 75423484
[4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone
CID 114269696
N-butan-2-yl-6-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112908851

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine (CID 106838422) is 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(N2CCC(C(C)Cl)CC2)n1.
What is the InChIKey of 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine?
The InChIKey is VVBBLWHHAHQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-9-8-10(2)16-13(15-9)17-6-4-12(5-7-17)11(3)14/h8,11-12H,4-7H2,1-3H3.
What are the key properties of 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine?
2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine has a molecular weight of 253.78 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 106838422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).