4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine

C14H21BrN2O — CID 113397617

IUPAC4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Br)C2CCC(C)CC2)ncn1
InChIInChI=1S/C14H21BrN2O/c1-10-3-5-11(6-4-10)13(15)7-12-8-14(18-2)17-9-16-12/h8-11,13H,3-7H2,1-2H3
InChIKeyFOYAJSLUMFBOJK-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.62
Rot. Bonds4

About 4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine

4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine (PubChem CID 113397617) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine
PubChem CID113397617
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Br)C2CCC(C)CC2)ncn1
InChIInChI=1S/C14H21BrN2O/c1-10-3-5-11(6-4-10)13(15)7-12-8-14(18-2)17-9-16-12/h8-11,13H,3-7H2,1-2H3
InChIKeyFOYAJSLUMFBOJK-UHFFFAOYSA-N
XLogP3.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.62
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 4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine?
The IUPAC name of 4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine (CID 113397617) is 4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine?
The canonical SMILES for 4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine is COc1cc(CC(Br)C2CCC(C)CC2)ncn1.
What is the InChIKey of 4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine?
The InChIKey is FOYAJSLUMFBOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-10-3-5-11(6-4-10)13(15)7-12-8-14(18-2)17-9-16-12/h8-11,13H,3-7H2,1-2H3.
What are the key properties of 4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine?
4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine has a molecular weight of 313.24 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine is sourced from PubChem (CID 113397617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).