4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine

C14H22BrN3 — CID 80679760

IUPAC4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine
SMILESCCCc1cc(N2CCCC(CCBr)C2)ncn1
InChIInChI=1S/C14H22BrN3/c1-2-4-13-9-14(17-11-16-13)18-8-3-5-12(10-18)6-7-15/h9,11-12H,2-8,10H2,1H3
InChIKeyGSYIWAPJPQMHJZ-UHFFFAOYSA-N
MW312.26 g/mol
LogP3.43
Rot. Bonds5

About 4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine

4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine (PubChem CID 80679760) has the molecular formula C14H22BrN3 and a molecular weight of 312.26 g/mol. Its IUPAC name is 4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine.

Molecular Properties

Compound Name4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine
PubChem CID80679760
Molecular FormulaC14H22BrN3
Molecular Weight312.26 g/mol
Exact Mass311.10
IUPAC Name4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine
SMILESCCCc1cc(N2CCCC(CCBr)C2)ncn1
InChIInChI=1S/C14H22BrN3/c1-2-4-13-9-14(17-11-16-13)18-8-3-5-12(10-18)6-7-15/h9,11-12H,2-8,10H2,1H3
InChIKeyGSYIWAPJPQMHJZ-UHFFFAOYSA-N
XLogP3.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

N-[[1-(6-propylpyrimidin-4-yl)piperidin-3-yl]methyl]cyclopropanamine
CID 62586350
N-propan-2-yl-1-(6-propylpyrimidin-4-yl)pyrrolidin-3-amine
CID 141341274
2-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]acetic acid
CID 62689410
2-[1-(6-propoxypyrimidin-4-yl)piperidin-3-yl]ethanamine
CID 66331369
[1-(6-propylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 61409380
1-(6-ethylpyrimidin-4-yl)-N-methylpiperidin-3-amine
CID 62545846
2-[3-(2-bromoethyl)piperidin-1-yl]pyrimidine
CID 80679402
2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine
CID 80679523
N-[[1-(6-propoxypyrimidin-4-yl)piperidin-3-yl]methyl]ethanamine
CID 66331580
[4-methyl-1-(6-propylpyrimidin-4-yl)piperazin-2-yl]methanamine
CID 80506382
3-(2-bromoethyl)-1-(1-methylimidazol-2-yl)piperidine
CID 80680560
2-methyl-N-[[1-(6-propylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 62592858

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine?
The IUPAC name of 4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine (CID 80679760) is 4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine.
What is the SMILES notation for 4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine?
The canonical SMILES for 4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine is CCCc1cc(N2CCCC(CCBr)C2)ncn1.
What is the InChIKey of 4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine?
The InChIKey is GSYIWAPJPQMHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-2-4-13-9-14(17-11-16-13)18-8-3-5-12(10-18)6-7-15/h9,11-12H,2-8,10H2,1H3.
What are the key properties of 4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine?
4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine has a molecular weight of 312.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromoethyl)piperidin-1-yl]-6-propylpyrimidine is sourced from PubChem (CID 80679760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).