4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine

C12H9Cl3N2O — CID 57066662

IUPAC4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine
SMILESCc1cc(Oc2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H9Cl3N2O/c1-8-7-10(17-11(16-8)12(13,14)15)18-9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyOWFDPNIDJYPJNH-UHFFFAOYSA-N
MW303.58 g/mol
LogP4.40
Rot. Bonds2

About 4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine

4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine (PubChem CID 57066662) has the molecular formula C12H9Cl3N2O and a molecular weight of 303.58 g/mol. Its IUPAC name is 4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine.

Molecular Properties

Compound Name4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine
PubChem CID57066662
Molecular FormulaC12H9Cl3N2O
Molecular Weight303.58 g/mol
Exact Mass301.98
IUPAC Name4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine
SMILESCc1cc(Oc2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H9Cl3N2O/c1-8-7-10(17-11(16-8)12(13,14)15)18-9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyOWFDPNIDJYPJNH-UHFFFAOYSA-N
XLogP4.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 54.40
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-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine?
The IUPAC name of 4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine (CID 57066662) is 4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine.
What is the SMILES notation for 4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine?
The canonical SMILES for 4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine is Cc1cc(Oc2ccccc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine?
The InChIKey is OWFDPNIDJYPJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O/c1-8-7-10(17-11(16-8)12(13,14)15)18-9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine?
4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine has a molecular weight of 303.58 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-phenoxy-2-(trichloromethyl)pyrimidine is sourced from PubChem (CID 57066662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).