4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine

C12H19ClN2O — CID 116731441

IUPAC4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine
SMILESCOC(c1nc(C)cc(CCl)n1)C(C)(C)C
InChIInChI=1S/C12H19ClN2O/c1-8-6-9(7-13)15-11(14-8)10(16-5)12(2,3)4/h6,10H,7H2,1-5H3
InChIKeyNGTWUKZMGHGXDR-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.26
Rot. Bonds3

About 4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine

4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine (PubChem CID 116731441) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine
PubChem CID116731441
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine
SMILESCOC(c1nc(C)cc(CCl)n1)C(C)(C)C
InChIInChI=1S/C12H19ClN2O/c1-8-6-9(7-13)15-11(14-8)10(16-5)12(2,3)4/h6,10H,7H2,1-5H3
InChIKeyNGTWUKZMGHGXDR-UHFFFAOYSA-N
XLogP3.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.26
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-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine?
The IUPAC name of 4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine (CID 116731441) is 4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine is COC(c1nc(C)cc(CCl)n1)C(C)(C)C.
What is the InChIKey of 4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine?
The InChIKey is NGTWUKZMGHGXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-8-6-9(7-13)15-11(14-8)10(16-5)12(2,3)4/h6,10H,7H2,1-5H3.
What are the key properties of 4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine?
4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine has a molecular weight of 242.75 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(1-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine is sourced from PubChem (CID 116731441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).