5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine

C8H11BrClN3 — CID 66320500

IUPAC5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine
SMILESCCN(CCCl)c1ncncc1Br
InChIInChI=1S/C8H11BrClN3/c1-2-13(4-3-10)8-7(9)5-11-6-12-8/h5-6H,2-4H2,1H3
InChIKeyKHTQQGKXBOEHSI-UHFFFAOYSA-N
MW264.55 g/mol
LogP2.30
Rot. Bonds4

About 5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine

5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine (PubChem CID 66320500) has the molecular formula C8H11BrClN3 and a molecular weight of 264.55 g/mol. Its IUPAC name is 5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine
PubChem CID66320500
Molecular FormulaC8H11BrClN3
Molecular Weight264.55 g/mol
Exact Mass262.98
IUPAC Name5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine
SMILESCCN(CCCl)c1ncncc1Br
InChIInChI=1S/C8H11BrClN3/c1-2-13(4-3-10)8-7(9)5-11-6-12-8/h5-6H,2-4H2,1H3
InChIKeyKHTQQGKXBOEHSI-UHFFFAOYSA-N
XLogP2.30
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.55
LogP ≤ 52.30
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-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine?
The IUPAC name of 5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine (CID 66320500) is 5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine is CCN(CCCl)c1ncncc1Br.
What is the InChIKey of 5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine?
The InChIKey is KHTQQGKXBOEHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrClN3/c1-2-13(4-3-10)8-7(9)5-11-6-12-8/h5-6H,2-4H2,1H3.
What are the key properties of 5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine?
5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine has a molecular weight of 264.55 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine is sourced from PubChem (CID 66320500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).