4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine

C14H23ClN2O — CID 103284564

IUPAC4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine
SMILESCCCC(C)COc1cnc(C(C)C)nc1CCl
InChIInChI=1S/C14H23ClN2O/c1-5-6-11(4)9-18-13-8-16-14(10(2)3)17-12(13)7-15/h8,10-11H,5-7,9H2,1-4H3
InChIKeyHTNDXLYQPQGZKB-UHFFFAOYSA-N
MW270.80 g/mol
LogP4.15
Rot. Bonds7

About 4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine

4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine (PubChem CID 103284564) has the molecular formula C14H23ClN2O and a molecular weight of 270.80 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine
PubChem CID103284564
Molecular FormulaC14H23ClN2O
Molecular Weight270.80 g/mol
Exact Mass270.15
IUPAC Name4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine
SMILESCCCC(C)COc1cnc(C(C)C)nc1CCl
InChIInChI=1S/C14H23ClN2O/c1-5-6-11(4)9-18-13-8-16-14(10(2)3)17-12(13)7-15/h8,10-11H,5-7,9H2,1-4H3
InChIKeyHTNDXLYQPQGZKB-UHFFFAOYSA-N
XLogP4.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 54.15
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)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine?
The IUPAC name of 4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine (CID 103284564) is 4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine is CCCC(C)COc1cnc(C(C)C)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine?
The InChIKey is HTNDXLYQPQGZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O/c1-5-6-11(4)9-18-13-8-16-14(10(2)3)17-12(13)7-15/h8,10-11H,5-7,9H2,1-4H3.
What are the key properties of 4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine?
4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine has a molecular weight of 270.80 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine is sourced from PubChem (CID 103284564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).