4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine

C14H16BrN3 — CID 64829330

IUPAC4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(CC(Br)c2ccccc2)n1
InChIInChI=1S/C14H16BrN3/c1-18(2)14-16-9-8-12(17-14)10-13(15)11-6-4-3-5-7-11/h3-9,13H,10H2,1-2H3
InChIKeyQITALMXCDXUWGE-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.22
Rot. Bonds4

About 4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine

4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine (PubChem CID 64829330) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine
PubChem CID64829330
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(CC(Br)c2ccccc2)n1
InChIInChI=1S/C14H16BrN3/c1-18(2)14-16-9-8-12(17-14)10-13(15)11-6-4-3-5-7-11/h3-9,13H,10H2,1-2H3
InChIKeyQITALMXCDXUWGE-UHFFFAOYSA-N
XLogP3.22
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.22
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 4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine (CID 64829330) is 4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(CC(Br)c2ccccc2)n1.
What is the InChIKey of 4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine?
The InChIKey is QITALMXCDXUWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-18(2)14-16-9-8-12(17-14)10-13(15)11-6-4-3-5-7-11/h3-9,13H,10H2,1-2H3.
What are the key properties of 4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine?
4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine has a molecular weight of 306.21 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2-phenylethyl)-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 64829330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).