5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine

C11H15BrClN3 — CID 66320965

IUPAC5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine
SMILESClCCC1CCCN(c2ncncc2Br)C1
InChIInChI=1S/C11H15BrClN3/c12-10-6-14-8-15-11(10)16-5-1-2-9(7-16)3-4-13/h6,8-9H,1-5,7H2
InChIKeyNFGGIYOXQQRAOU-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.08
Rot. Bonds3

About 5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine

5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine (PubChem CID 66320965) has the molecular formula C11H15BrClN3 and a molecular weight of 304.62 g/mol. Its IUPAC name is 5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine
PubChem CID66320965
Molecular FormulaC11H15BrClN3
Molecular Weight304.62 g/mol
Exact Mass303.01
IUPAC Name5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine
SMILESClCCC1CCCN(c2ncncc2Br)C1
InChIInChI=1S/C11H15BrClN3/c12-10-6-14-8-15-11(10)16-5-1-2-9(7-16)3-4-13/h6,8-9H,1-5,7H2
InChIKeyNFGGIYOXQQRAOU-UHFFFAOYSA-N
XLogP3.08
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine (CID 66320965) is 5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine is ClCCC1CCCN(c2ncncc2Br)C1.
What is the InChIKey of 5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine?
The InChIKey is NFGGIYOXQQRAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3/c12-10-6-14-8-15-11(10)16-5-1-2-9(7-16)3-4-13/h6,8-9H,1-5,7H2.
What are the key properties of 5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine?
5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine has a molecular weight of 304.62 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 66320965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).