2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine

C20H17F3N2O3S — CID 78243732

IUPAC2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCCS(=O)(=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H17F3N2O3S/c1-2-29(26,27)19-24-17(12-18(25-19)20(21,22)23)15-9-6-10-16(11-15)28-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3
InChIKeyVXAQPIAMELRYTJ-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.53
Rot. Bonds6

About 2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine

2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 78243732) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID78243732
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCCS(=O)(=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H17F3N2O3S/c1-2-29(26,27)19-24-17(12-18(25-19)20(21,22)23)15-9-6-10-16(11-15)28-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3
InChIKeyVXAQPIAMELRYTJ-UHFFFAOYSA-N
XLogP4.53
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine (CID 78243732) is 2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine is CCS(=O)(=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is VXAQPIAMELRYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-2-29(26,27)19-24-17(12-18(25-19)20(21,22)23)15-9-6-10-16(11-15)28-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3.
What are the key properties of 2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 422.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 78243732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).