4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine

C11H16ClN3 — CID 131015455

IUPAC4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine
SMILESClCCC1CCN(c2ccncn2)CC1
InChIInChI=1S/C11H16ClN3/c12-5-1-10-3-7-15(8-4-10)11-2-6-13-9-14-11/h2,6,9-10H,1,3-5,7-8H2
InChIKeyVLJQKKFKQQDTFG-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.32
Rot. Bonds3

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

4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine (PubChem CID 131015455) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine
PubChem CID131015455
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine
SMILESClCCC1CCN(c2ccncn2)CC1
InChIInChI=1S/C11H16ClN3/c12-5-1-10-3-7-15(8-4-10)11-2-6-13-9-14-11/h2,6,9-10H,1,3-5,7-8H2
InChIKeyVLJQKKFKQQDTFG-UHFFFAOYSA-N
XLogP2.32
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)piperidin-1-yl]pyrimidine?
The IUPAC name of 4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine (CID 131015455) is 4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine is ClCCC1CCN(c2ccncn2)CC1.
What is the InChIKey of 4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine?
The InChIKey is VLJQKKFKQQDTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3/c12-5-1-10-3-7-15(8-4-10)11-2-6-13-9-14-11/h2,6,9-10H,1,3-5,7-8H2.
What are the key properties of 4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine?
4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine has a molecular weight of 225.72 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 131015455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).