4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine

C13H21BrN2O — CID 66331791

IUPAC4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine
SMILESCCCOc1cc(CC(Br)C(C)(C)C)ncn1
InChIInChI=1S/C13H21BrN2O/c1-5-6-17-12-8-10(15-9-16-12)7-11(14)13(2,3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyWRQWBAIRMUVEKP-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.62
Rot. Bonds5

About 4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine

4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine (PubChem CID 66331791) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine.

Molecular Properties

Compound Name4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine
PubChem CID66331791
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine
SMILESCCCOc1cc(CC(Br)C(C)(C)C)ncn1
InChIInChI=1S/C13H21BrN2O/c1-5-6-17-12-8-10(15-9-16-12)7-11(14)13(2,3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyWRQWBAIRMUVEKP-UHFFFAOYSA-N
XLogP3.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
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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Related Compounds

3,3-dimethyl-1-(6-propoxypyrimidin-4-yl)butan-2-amine
CID 66334016
1-phenyl-2-(6-propoxypyrimidin-4-yl)ethanol
CID 66333616
1-methoxy-3-(6-propoxypyrimidin-4-yl)-N-propylpropan-2-amine
CID 66334220
N-[1-cyclopropyl-2-(6-propoxypyrimidin-4-yl)ethyl]propan-1-amine
CID 66333010
4-(2-bromo-2-cyclopropylethyl)-6-ethoxypyrimidine
CID 66333376
4-(2-bromo-3-methoxypropyl)-6-methoxypyrimidine
CID 66320835
3-methyl-1-N-(6-propoxypyrimidin-4-yl)butane-1,2-diamine
CID 66331778
1-(6-ethoxypyrimidin-4-yl)-3-methoxypropan-2-amine
CID 66318346
3,3-dimethyl-1-(6-propan-2-yloxypyrimidin-4-yl)-N-propylbutan-2-amine
CID 66331216
3-[(6-propoxypyrimidin-4-yl)oxymethyl]pentan-3-amine
CID 66333203
1-(6-ethoxypyrimidin-4-yl)-N-propylbutan-2-amine
CID 66318571
4-methoxy-6-(2-methylpropyl)pyrimidine
CID 146431371

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine?
The IUPAC name of 4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine (CID 66331791) is 4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine.
What is the SMILES notation for 4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine?
The canonical SMILES for 4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine is CCCOc1cc(CC(Br)C(C)(C)C)ncn1.
What is the InChIKey of 4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine?
The InChIKey is WRQWBAIRMUVEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-5-6-17-12-8-10(15-9-16-12)7-11(14)13(2,3)4/h8-9,11H,5-7H2,1-4H3.
What are the key properties of 4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine?
4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine has a molecular weight of 301.23 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3-dimethylbutyl)-6-propoxypyrimidine is sourced from PubChem (CID 66331791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).