2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine

C19H14F3IN2O3S — CID 72722785

IUPAC2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCc3ccc(I)cc3)n2)cc1
InChIInChI=1S/C19H14F3IN2O3S/c1-29(26,27)15-8-4-13(5-9-15)16-10-17(19(20,21)22)25-18(24-16)28-11-12-2-6-14(23)7-3-12/h2-10H,11H2,1H3
InChIKeyRMGDLMHHJZVGLT-UHFFFAOYSA-N
MW534.30 g/mol
LogP4.75
Rot. Bonds5

About 2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine

2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 72722785) has the molecular formula C19H14F3IN2O3S and a molecular weight of 534.30 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID72722785
Molecular FormulaC19H14F3IN2O3S
Molecular Weight534.30 g/mol
Exact Mass533.97
IUPAC Name2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCc3ccc(I)cc3)n2)cc1
InChIInChI=1S/C19H14F3IN2O3S/c1-29(26,27)15-8-4-13(5-9-15)16-10-17(19(20,21)22)25-18(24-16)28-11-12-2-6-14(23)7-3-12/h2-10H,11H2,1H3
InChIKeyRMGDLMHHJZVGLT-UHFFFAOYSA-N
XLogP4.75
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.30
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine (CID 72722785) is 2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCc3ccc(I)cc3)n2)cc1.
What is the InChIKey of 2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is RMGDLMHHJZVGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3IN2O3S/c1-29(26,27)15-8-4-13(5-9-15)16-10-17(19(20,21)22)25-18(24-16)28-11-12-2-6-14(23)7-3-12/h2-10H,11H2,1H3.
What are the key properties of 2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 534.30 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methoxy]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 72722785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).