5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine

C14H21ClN2O — CID 114341774

IUPAC5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine
SMILESCc1nc(OC2CCC(C)(C)CC2)ncc1CCl
InChIInChI=1S/C14H21ClN2O/c1-10-11(8-15)9-16-13(17-10)18-12-4-6-14(2,3)7-5-12/h9,12H,4-8H2,1-3H3
InChIKeyPZIUDPYJBLQWKG-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.87
Rot. Bonds3

About 5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine

5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine (PubChem CID 114341774) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine
PubChem CID114341774
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine
SMILESCc1nc(OC2CCC(C)(C)CC2)ncc1CCl
InChIInChI=1S/C14H21ClN2O/c1-10-11(8-15)9-16-13(17-10)18-12-4-6-14(2,3)7-5-12/h9,12H,4-8H2,1-3H3
InChIKeyPZIUDPYJBLQWKG-UHFFFAOYSA-N
XLogP3.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine (CID 114341774) is 5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine is Cc1nc(OC2CCC(C)(C)CC2)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine?
The InChIKey is PZIUDPYJBLQWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-10-11(8-15)9-16-13(17-10)18-12-4-6-14(2,3)7-5-12/h9,12H,4-8H2,1-3H3.
What are the key properties of 5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine?
5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine has a molecular weight of 268.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine is sourced from PubChem (CID 114341774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).