2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine

C11H17ClN2 — CID 63206365

IUPAC2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine
SMILESCc1cnc(CC(Cl)C(C)(C)C)nc1
InChIInChI=1S/C11H17ClN2/c1-8-6-13-10(14-7-8)5-9(12)11(2,3)4/h6-7,9H,5H2,1-4H3
InChIKeyZMLFCDVJMJIZNV-UHFFFAOYSA-N
MW212.72 g/mol
LogP2.98
Rot. Bonds2

About 2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine

2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine (PubChem CID 63206365) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine.

Molecular Properties

Compound Name2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine
PubChem CID63206365
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine
SMILESCc1cnc(CC(Cl)C(C)(C)C)nc1
InChIInChI=1S/C11H17ClN2/c1-8-6-13-10(14-7-8)5-9(12)11(2,3)4/h6-7,9H,5H2,1-4H3
InChIKeyZMLFCDVJMJIZNV-UHFFFAOYSA-N
XLogP2.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine?
The IUPAC name of 2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine (CID 63206365) is 2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine.
What is the SMILES notation for 2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine?
The canonical SMILES for 2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine is Cc1cnc(CC(Cl)C(C)(C)C)nc1.
What is the InChIKey of 2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine?
The InChIKey is ZMLFCDVJMJIZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-8-6-13-10(14-7-8)5-9(12)11(2,3)4/h6-7,9H,5H2,1-4H3.
What are the key properties of 2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine?
2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine has a molecular weight of 212.72 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,3-dimethylbutyl)-5-methylpyrimidine is sourced from PubChem (CID 63206365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).