5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine

C14H21ClN2O — CID 114215576

IUPAC5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine
SMILESCCC1CCCCC1Oc1nc(C)ncc1CCl
InChIInChI=1S/C14H21ClN2O/c1-3-11-6-4-5-7-13(11)18-14-12(8-15)9-16-10(2)17-14/h9,11,13H,3-8H2,1-2H3
InChIKeyKPBVTOGGWRETNL-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.87
Rot. Bonds4

About 5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine

5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine (PubChem CID 114215576) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine
PubChem CID114215576
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine
SMILESCCC1CCCCC1Oc1nc(C)ncc1CCl
InChIInChI=1S/C14H21ClN2O/c1-3-11-6-4-5-7-13(11)18-14-12(8-15)9-16-10(2)17-14/h9,11,13H,3-8H2,1-2H3
InChIKeyKPBVTOGGWRETNL-UHFFFAOYSA-N
XLogP3.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine?
The IUPAC name of 5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine (CID 114215576) is 5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine is CCC1CCCCC1Oc1nc(C)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine?
The InChIKey is KPBVTOGGWRETNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-3-11-6-4-5-7-13(11)18-14-12(8-15)9-16-10(2)17-14/h9,11,13H,3-8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine?
5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine has a molecular weight of 268.79 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyrimidine is sourced from PubChem (CID 114215576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).