4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine

C12H18BrN3O — CID 80679971

IUPAC4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine
SMILESCCOc1cc(N2CCC(CBr)C2)nc(C)n1
InChIInChI=1S/C12H18BrN3O/c1-3-17-12-6-11(14-9(2)15-12)16-5-4-10(7-13)8-16/h6,10H,3-5,7-8H2,1-2H3
InChIKeyKAHVOMDDRFJHAP-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.40
Rot. Bonds4

About 4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine

4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine (PubChem CID 80679971) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine.

Molecular Properties

Compound Name4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine
PubChem CID80679971
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine
SMILESCCOc1cc(N2CCC(CBr)C2)nc(C)n1
InChIInChI=1S/C12H18BrN3O/c1-3-17-12-6-11(14-9(2)15-12)16-5-4-10(7-13)8-16/h6,10H,3-5,7-8H2,1-2H3
InChIKeyKAHVOMDDRFJHAP-UHFFFAOYSA-N
XLogP2.40
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine 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 4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine?
The IUPAC name of 4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine (CID 80679971) is 4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine.
What is the SMILES notation for 4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine?
The canonical SMILES for 4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine is CCOc1cc(N2CCC(CBr)C2)nc(C)n1.
What is the InChIKey of 4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine?
The InChIKey is KAHVOMDDRFJHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-3-17-12-6-11(14-9(2)15-12)16-5-4-10(7-13)8-16/h6,10H,3-5,7-8H2,1-2H3.
What are the key properties of 4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine?
4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine has a molecular weight of 300.20 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine is sourced from PubChem (CID 80679971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).