5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine

C12H15BrN2O — CID 66318471

IUPAC5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine
SMILESCC1CC=CCC1COc1ncncc1Br
InChIInChI=1S/C12H15BrN2O/c1-9-4-2-3-5-10(9)7-16-12-11(13)6-14-8-15-12/h2-3,6,8-10H,4-5,7H2,1H3
InChIKeyODRHZDOIKIGHJC-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.22
Rot. Bonds3

About 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine

5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine (PubChem CID 66318471) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine
PubChem CID66318471
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine
SMILESCC1CC=CCC1COc1ncncc1Br
InChIInChI=1S/C12H15BrN2O/c1-9-4-2-3-5-10(9)7-16-12-11(13)6-14-8-15-12/h2-3,6,8-10H,4-5,7H2,1H3
InChIKeyODRHZDOIKIGHJC-UHFFFAOYSA-N
XLogP3.22
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine?
The IUPAC name of 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine (CID 66318471) is 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine.
What is the SMILES notation for 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine?
The canonical SMILES for 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine is CC1CC=CCC1COc1ncncc1Br.
What is the InChIKey of 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine?
The InChIKey is ODRHZDOIKIGHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-9-4-2-3-5-10(9)7-16-12-11(13)6-14-8-15-12/h2-3,6,8-10H,4-5,7H2,1H3.
What are the key properties of 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine?
5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine has a molecular weight of 283.17 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine is sourced from PubChem (CID 66318471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).