5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine

C13H13BrClN3 — CID 79072990

IUPAC5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine
SMILESCCc1ccc(N(C)c2nc(Cl)ncc2Br)cc1
InChIInChI=1S/C13H13BrClN3/c1-3-9-4-6-10(7-5-9)18(2)12-11(14)8-16-13(15)17-12/h4-8H,3H2,1-2H3
InChIKeyOMZRZPFMJXAMCF-UHFFFAOYSA-N
MW326.63 g/mol
LogP4.22
Rot. Bonds3

About 5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine

5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine (PubChem CID 79072990) has the molecular formula C13H13BrClN3 and a molecular weight of 326.63 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine
PubChem CID79072990
Molecular FormulaC13H13BrClN3
Molecular Weight326.63 g/mol
Exact Mass325.00
IUPAC Name5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine
SMILESCCc1ccc(N(C)c2nc(Cl)ncc2Br)cc1
InChIInChI=1S/C13H13BrClN3/c1-3-9-4-6-10(7-5-9)18(2)12-11(14)8-16-13(15)17-12/h4-8H,3H2,1-2H3
InChIKeyOMZRZPFMJXAMCF-UHFFFAOYSA-N
XLogP4.22
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.63
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine (CID 79072990) is 5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine is CCc1ccc(N(C)c2nc(Cl)ncc2Br)cc1.
What is the InChIKey of 5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine?
The InChIKey is OMZRZPFMJXAMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3/c1-3-9-4-6-10(7-5-9)18(2)12-11(14)8-16-13(15)17-12/h4-8H,3H2,1-2H3.
What are the key properties of 5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine?
5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine has a molecular weight of 326.63 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(4-ethylphenyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 79072990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).