5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine

C12H18BrN3 — CID 107085225

IUPAC5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine
SMILESCC1CCN(c2ncc(CBr)cn2)CC1C
InChIInChI=1S/C12H18BrN3/c1-9-3-4-16(8-10(9)2)12-14-6-11(5-13)7-15-12/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyHTWGKRRGVMMKMW-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.85
Rot. Bonds2

About 5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine

5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine (PubChem CID 107085225) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine
PubChem CID107085225
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine
SMILESCC1CCN(c2ncc(CBr)cn2)CC1C
InChIInChI=1S/C12H18BrN3/c1-9-3-4-16(8-10(9)2)12-14-6-11(5-13)7-15-12/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyHTWGKRRGVMMKMW-UHFFFAOYSA-N
XLogP2.85
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.85
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)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine?
The IUPAC name of 5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine (CID 107085225) is 5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine is CC1CCN(c2ncc(CBr)cn2)CC1C.
What is the InChIKey of 5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine?
The InChIKey is HTWGKRRGVMMKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-9-3-4-16(8-10(9)2)12-14-6-11(5-13)7-15-12/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine?
5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine has a molecular weight of 284.20 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine is sourced from PubChem (CID 107085225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).