5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine

C29H24F4N2O5S — CID 122448613

IUPAC5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
SMILESCC=C(OC)c1ccc(Oc2nc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2-c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C29H24F4N2O5S/c1-5-22(38-2)19-10-15-23(24(16-19)39-3)40-27-25(17-6-11-20(30)12-7-17)26(34-28(35-27)29(31,32)33)18-8-13-21(14-9-18)41(4,36)37/h5-16H,1-4H3
InChIKeyTZBMNXULJFWSOC-UHFFFAOYSA-N
MW588.58 g/mol
LogP7.18
Rot. Bonds8

About 5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine

5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine (PubChem CID 122448613) has the molecular formula C29H24F4N2O5S and a molecular weight of 588.58 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
PubChem CID122448613
Molecular FormulaC29H24F4N2O5S
Molecular Weight588.58 g/mol
Exact Mass588.13
IUPAC Name5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
SMILESCC=C(OC)c1ccc(Oc2nc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2-c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C29H24F4N2O5S/c1-5-22(38-2)19-10-15-23(24(16-19)39-3)40-27-25(17-6-11-20(30)12-7-17)26(34-28(35-27)29(31,32)33)18-8-13-21(14-9-18)41(4,36)37/h5-16H,1-4H3
InChIKeyTZBMNXULJFWSOC-UHFFFAOYSA-N
XLogP7.18
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride
CID 24962678
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione
CID 158408010
[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 10319265
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 24960492
ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 143049750
3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
CID 53228122
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 16802872
1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 121234937
6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile
CID 70273625
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione
CID 167591137
3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate
CID 154084500
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazole
CID 10157862

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine (CID 122448613) is 5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine is CC=C(OC)c1ccc(Oc2nc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2-c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is TZBMNXULJFWSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N2O5S/c1-5-22(38-2)19-10-15-23(24(16-19)39-3)40-27-25(17-6-11-20(30)12-7-17)26(34-28(35-27)29(31,32)33)18-8-13-21(14-9-18)41(4,36)37/h5-16H,1-4H3.
What are the key properties of 5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine?
5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 588.58 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 122448613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).