5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine

C7H7BrCl2N2 — CID 80663394

IUPAC5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine
SMILESCc1nc(C(C)Cl)nc(Cl)c1Br
InChIInChI=1S/C7H7BrCl2N2/c1-3(9)7-11-4(2)5(8)6(10)12-7/h3H,1-2H3
InChIKeyUTRCDKJQQPAANH-UHFFFAOYSA-N
MW269.96 g/mol
LogP3.50
Rot. Bonds1

About 5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine

5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine (PubChem CID 80663394) has the molecular formula C7H7BrCl2N2 and a molecular weight of 269.96 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine
PubChem CID80663394
Molecular FormulaC7H7BrCl2N2
Molecular Weight269.96 g/mol
Exact Mass267.92
IUPAC Name5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine
SMILESCc1nc(C(C)Cl)nc(Cl)c1Br
InChIInChI=1S/C7H7BrCl2N2/c1-3(9)7-11-4(2)5(8)6(10)12-7/h3H,1-2H3
InChIKeyUTRCDKJQQPAANH-UHFFFAOYSA-N
XLogP3.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.96
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine (CID 80663394) is 5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine is Cc1nc(C(C)Cl)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine?
The InChIKey is UTRCDKJQQPAANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrCl2N2/c1-3(9)7-11-4(2)5(8)6(10)12-7/h3H,1-2H3.
What are the key properties of 5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine?
5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine has a molecular weight of 269.96 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(1-chloroethyl)-6-methylpyrimidine is sourced from PubChem (CID 80663394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).