5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine

C16H19BrN2O — CID 107087606

IUPAC5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine
SMILESCc1cc(C(C)(C)C)ccc1Oc1ncc(CBr)cn1
InChIInChI=1S/C16H19BrN2O/c1-11-7-13(16(2,3)4)5-6-14(11)20-15-18-9-12(8-17)10-19-15/h5-7,9-10H,8H2,1-4H3
InChIKeyDNLMLERJSYRSRW-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.77
Rot. Bonds3

About 5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine

5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine (PubChem CID 107087606) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine
PubChem CID107087606
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine
SMILESCc1cc(C(C)(C)C)ccc1Oc1ncc(CBr)cn1
InChIInChI=1S/C16H19BrN2O/c1-11-7-13(16(2,3)4)5-6-14(11)20-15-18-9-12(8-17)10-19-15/h5-7,9-10H,8H2,1-4H3
InChIKeyDNLMLERJSYRSRW-UHFFFAOYSA-N
XLogP4.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butyl-2-methylphenoxy)pyrimidin-5-amine
CID 61146941
1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087600
1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087597
5-(bromomethyl)-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]pyrimidine
CID 107089413
1-[6-(4-tert-butyl-2-methylphenoxy)-3-pyridinyl]-N-methylmethanamine
CID 62323119
6-(4-tert-butyl-2-methylphenoxy)-4-methylpyridin-3-amine
CID 79175695
1-[2-(bromomethyl)-4-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087609
5-(bromomethyl)-2-(2,4-dimethylphenoxy)pyridine
CID 107086693
1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene
CID 107087596
[4-(4-tert-butyl-2-methylphenoxy)-3-methylphenyl]methanamine
CID 63456904
3-bromo-2-(4-tert-butyl-2-methylphenoxy)-5-chloropyridine
CID 114837638
5-bromo-6-(4-tert-butyl-2-methylphenoxy)pyridin-3-amine
CID 79534852

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine?
The IUPAC name of 5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine (CID 107087606) is 5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine is Cc1cc(C(C)(C)C)ccc1Oc1ncc(CBr)cn1.
What is the InChIKey of 5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine?
The InChIKey is DNLMLERJSYRSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-11-7-13(16(2,3)4)5-6-14(11)20-15-18-9-12(8-17)10-19-15/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine?
5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine has a molecular weight of 335.25 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine is sourced from PubChem (CID 107087606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).