5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine

C12H11BrFN3 — CID 107082652

IUPAC5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine
SMILESCN(c1cccc(F)c1)c1ncc(CBr)cn1
InChIInChI=1S/C12H11BrFN3/c1-17(11-4-2-3-10(14)5-11)12-15-7-9(6-13)8-16-12/h2-5,7-8H,6H2,1H3
InChIKeyLPVZZAVMKWLZIU-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.28
Rot. Bonds3

About 5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine

5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine (PubChem CID 107082652) has the molecular formula C12H11BrFN3 and a molecular weight of 296.14 g/mol. Its IUPAC name is 5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine
PubChem CID107082652
Molecular FormulaC12H11BrFN3
Molecular Weight296.14 g/mol
Exact Mass295.01
IUPAC Name5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine
SMILESCN(c1cccc(F)c1)c1ncc(CBr)cn1
InChIInChI=1S/C12H11BrFN3/c1-17(11-4-2-3-10(14)5-11)12-15-7-9(6-13)8-16-12/h2-5,7-8H,6H2,1H3
InChIKeyLPVZZAVMKWLZIU-UHFFFAOYSA-N
XLogP3.28
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.28
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 5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine?
The IUPAC name of 5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine (CID 107082652) is 5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine is CN(c1cccc(F)c1)c1ncc(CBr)cn1.
What is the InChIKey of 5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine?
The InChIKey is LPVZZAVMKWLZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3/c1-17(11-4-2-3-10(14)5-11)12-15-7-9(6-13)8-16-12/h2-5,7-8H,6H2,1H3.
What are the key properties of 5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine?
5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine has a molecular weight of 296.14 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-N-(3-fluorophenyl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 107082652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).