5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine

C11H17ClN2O — CID 83183977

IUPAC5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine
SMILESCc1nc(OCCC(C)C)ncc1CCl
InChIInChI=1S/C11H17ClN2O/c1-8(2)4-5-15-11-13-7-10(6-12)9(3)14-11/h7-8H,4-6H2,1-3H3
InChIKeyMJNKTSQAGRKRCH-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.95
Rot. Bonds5

About 5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine

5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine (PubChem CID 83183977) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine
PubChem CID83183977
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine
SMILESCc1nc(OCCC(C)C)ncc1CCl
InChIInChI=1S/C11H17ClN2O/c1-8(2)4-5-15-11-13-7-10(6-12)9(3)14-11/h7-8H,4-6H2,1-3H3
InChIKeyMJNKTSQAGRKRCH-UHFFFAOYSA-N
XLogP2.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.95
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-methyl-2-(3-methylbutoxy)pyrimidine?
The IUPAC name of 5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine (CID 83183977) is 5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine is Cc1nc(OCCC(C)C)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine?
The InChIKey is MJNKTSQAGRKRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-8(2)4-5-15-11-13-7-10(6-12)9(3)14-11/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine?
5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine has a molecular weight of 228.72 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-methyl-2-(3-methylbutoxy)pyrimidine is sourced from PubChem (CID 83183977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).