4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine

C11H17ClN4 — CID 63392077

IUPAC4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine
SMILESCc1nccc(N2CCN(CCCl)CC2)n1
InChIInChI=1S/C11H17ClN4/c1-10-13-4-2-11(14-10)16-8-6-15(5-3-12)7-9-16/h2,4H,3,5-9H2,1H3
InChIKeyMIGQCUZAEBOHLM-UHFFFAOYSA-N
MW240.74 g/mol
LogP1.15
Rot. Bonds3

About 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine

4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine (PubChem CID 63392077) has the molecular formula C11H17ClN4 and a molecular weight of 240.74 g/mol. Its IUPAC name is 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine
PubChem CID63392077
Molecular FormulaC11H17ClN4
Molecular Weight240.74 g/mol
Exact Mass240.11
IUPAC Name4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine
SMILESCc1nccc(N2CCN(CCCl)CC2)n1
InChIInChI=1S/C11H17ClN4/c1-10-13-4-2-11(14-10)16-8-6-15(5-3-12)7-9-16/h2,4H,3,5-9H2,1H3
InChIKeyMIGQCUZAEBOHLM-UHFFFAOYSA-N
XLogP1.15
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.74
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine?
The IUPAC name of 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine (CID 63392077) is 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine.
What is the SMILES notation for 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine?
The canonical SMILES for 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine is Cc1nccc(N2CCN(CCCl)CC2)n1.
What is the InChIKey of 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine?
The InChIKey is MIGQCUZAEBOHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4/c1-10-13-4-2-11(14-10)16-8-6-15(5-3-12)7-9-16/h2,4H,3,5-9H2,1H3.
What are the key properties of 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine?
4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine has a molecular weight of 240.74 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine is sourced from PubChem (CID 63392077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).