5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine

C14H16BrN3 — CID 66339754

IUPAC5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine
SMILESCCc1ccc(CN(C)c2ncncc2Br)cc1
InChIInChI=1S/C14H16BrN3/c1-3-11-4-6-12(7-5-11)9-18(2)14-13(15)8-16-10-17-14/h4-8,10H,3,9H2,1-2H3
InChIKeyOIYQXXNQIFLMCK-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.44
Rot. Bonds4

About 5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine

5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine (PubChem CID 66339754) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine
PubChem CID66339754
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine
SMILESCCc1ccc(CN(C)c2ncncc2Br)cc1
InChIInChI=1S/C14H16BrN3/c1-3-11-4-6-12(7-5-11)9-18(2)14-13(15)8-16-10-17-14/h4-8,10H,3,9H2,1-2H3
InChIKeyOIYQXXNQIFLMCK-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine (CID 66339754) is 5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine is CCc1ccc(CN(C)c2ncncc2Br)cc1.
What is the InChIKey of 5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine?
The InChIKey is OIYQXXNQIFLMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-3-11-4-6-12(7-5-11)9-18(2)14-13(15)8-16-10-17-14/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine?
5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine has a molecular weight of 306.21 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66339754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).