2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine

C12H18BrN3O — CID 82691618

IUPAC2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine
SMILESBrCCOC1CCN(Cc2ncccn2)CC1
InChIInChI=1S/C12H18BrN3O/c13-4-9-17-11-2-7-16(8-3-11)10-12-14-5-1-6-15-12/h1,5-6,11H,2-4,7-10H2
InChIKeyMMXAXQISGKNHDM-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.85
Rot. Bonds5

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

2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine (PubChem CID 82691618) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine
PubChem CID82691618
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine
SMILESBrCCOC1CCN(Cc2ncccn2)CC1
InChIInChI=1S/C12H18BrN3O/c13-4-9-17-11-2-7-16(8-3-11)10-12-14-5-1-6-15-12/h1,5-6,11H,2-4,7-10H2
InChIKeyMMXAXQISGKNHDM-UHFFFAOYSA-N
XLogP1.85
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.85
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 2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine (CID 82691618) is 2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine is BrCCOC1CCN(Cc2ncccn2)CC1.
What is the InChIKey of 2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine?
The InChIKey is MMXAXQISGKNHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c13-4-9-17-11-2-7-16(8-3-11)10-12-14-5-1-6-15-12/h1,5-6,11H,2-4,7-10H2.
What are the key properties of 2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine?
2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine has a molecular weight of 300.20 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 82691618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).