5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine

C10H12ClF3N2O — CID 83185395

IUPAC5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine
SMILESCc1nc(OCCCC(F)(F)F)ncc1CCl
InChIInChI=1S/C10H12ClF3N2O/c1-7-8(5-11)6-15-9(16-7)17-4-2-3-10(12,13)14/h6H,2-5H2,1H3
InChIKeyKGOZPPNDSPZQIY-UHFFFAOYSA-N
MW268.67 g/mol
LogP3.25
Rot. Bonds5

About 5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine

5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine (PubChem CID 83185395) has the molecular formula C10H12ClF3N2O and a molecular weight of 268.67 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine
PubChem CID83185395
Molecular FormulaC10H12ClF3N2O
Molecular Weight268.67 g/mol
Exact Mass268.06
IUPAC Name5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine
SMILESCc1nc(OCCCC(F)(F)F)ncc1CCl
InChIInChI=1S/C10H12ClF3N2O/c1-7-8(5-11)6-15-9(16-7)17-4-2-3-10(12,13)14/h6H,2-5H2,1H3
InChIKeyKGOZPPNDSPZQIY-UHFFFAOYSA-N
XLogP3.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine 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)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine?
The IUPAC name of 5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine (CID 83185395) is 5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine is Cc1nc(OCCCC(F)(F)F)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine?
The InChIKey is KGOZPPNDSPZQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2O/c1-7-8(5-11)6-15-9(16-7)17-4-2-3-10(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine?
5-(chloromethyl)-4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidine has a molecular weight of 268.67 g/mol, XLogP of 3.25, 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-(4,4,4-trifluorobutoxy)pyrimidine is sourced from PubChem (CID 83185395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).