4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine

C8H6ClF5N2O — CID 138628386

IUPAC4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine
SMILESCc1c(Cl)ncnc1OCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H6ClF5N2O/c1-4-5(9)15-3-16-6(4)17-2-7(10,11)8(12,13)14/h3H,2H2,1H3
InChIKeyXXLIWQRAZBDFRX-UHFFFAOYSA-N
MW276.59 g/mol
LogP3.01
Rot. Bonds3

About 4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine

4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine (PubChem CID 138628386) has the molecular formula C8H6ClF5N2O and a molecular weight of 276.59 g/mol. Its IUPAC name is 4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine
PubChem CID138628386
Molecular FormulaC8H6ClF5N2O
Molecular Weight276.59 g/mol
Exact Mass276.01
IUPAC Name4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine
SMILESCc1c(Cl)ncnc1OCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H6ClF5N2O/c1-4-5(9)15-3-16-6(4)17-2-7(10,11)8(12,13)14/h3H,2H2,1H3
InChIKeyXXLIWQRAZBDFRX-UHFFFAOYSA-N
XLogP3.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.59
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)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 4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine?
The IUPAC name of 4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine (CID 138628386) is 4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine.
What is the SMILES notation for 4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine?
The canonical SMILES for 4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine is Cc1c(Cl)ncnc1OCC(F)(F)C(F)(F)F.
What is the InChIKey of 4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine?
The InChIKey is XXLIWQRAZBDFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF5N2O/c1-4-5(9)15-3-16-6(4)17-2-7(10,11)8(12,13)14/h3H,2H2,1H3.
What are the key properties of 4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine?
4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine has a molecular weight of 276.59 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine is sourced from PubChem (CID 138628386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).