2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine

C9H11BrClFN2O — CID 178102909

IUPAC2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine
SMILESCc1cc(Cl)nc(COCC(F)CBr)n1
InChIInChI=1S/C9H11BrClFN2O/c1-6-2-8(11)14-9(13-6)5-15-4-7(12)3-10/h2,7H,3-5H2,1H3
InChIKeyLVQLOJLUKPTLBI-UHFFFAOYSA-N
MW297.56 g/mol
LogP2.69
Rot. Bonds5

About 2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine

2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine (PubChem CID 178102909) has the molecular formula C9H11BrClFN2O and a molecular weight of 297.56 g/mol. Its IUPAC name is 2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine.

Molecular Properties

Compound Name2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine
PubChem CID178102909
Molecular FormulaC9H11BrClFN2O
Molecular Weight297.56 g/mol
Exact Mass295.97
IUPAC Name2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine
SMILESCc1cc(Cl)nc(COCC(F)CBr)n1
InChIInChI=1S/C9H11BrClFN2O/c1-6-2-8(11)14-9(13-6)5-15-4-7(12)3-10/h2,7H,3-5H2,1H3
InChIKeyLVQLOJLUKPTLBI-UHFFFAOYSA-N
XLogP2.69
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.56
LogP ≤ 52.69
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 2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine?
The IUPAC name of 2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine (CID 178102909) is 2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine.
What is the SMILES notation for 2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine?
The canonical SMILES for 2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine is Cc1cc(Cl)nc(COCC(F)CBr)n1.
What is the InChIKey of 2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine?
The InChIKey is LVQLOJLUKPTLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClFN2O/c1-6-2-8(11)14-9(13-6)5-15-4-7(12)3-10/h2,7H,3-5H2,1H3.
What are the key properties of 2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine?
2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine has a molecular weight of 297.56 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-fluoropropoxy)methyl]-4-chloro-6-methylpyrimidine is sourced from PubChem (CID 178102909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).