2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine

C18H19F3N2O3S — CID 10453591

IUPAC2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCC3CCCC3)n2)cc1
InChIInChI=1S/C18H19F3N2O3S/c1-27(24,25)14-8-6-13(7-9-14)15-10-16(18(19,20)21)23-17(22-15)26-11-12-4-2-3-5-12/h6-10,12H,2-5,11H2,1H3
InChIKeyYECOEALYOOMIEB-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.13
Rot. Bonds5

About 2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine

2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 10453591) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID10453591
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Name2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCC3CCCC3)n2)cc1
InChIInChI=1S/C18H19F3N2O3S/c1-27(24,25)14-8-6-13(7-9-14)15-10-16(18(19,20)21)23-17(22-15)26-11-12-4-2-3-5-12/h6-10,12H,2-5,11H2,1H3
InChIKeyYECOEALYOOMIEB-UHFFFAOYSA-N
XLogP4.13
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine (CID 10453591) is 2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCC3CCCC3)n2)cc1.
What is the InChIKey of 2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is YECOEALYOOMIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-27(24,25)14-8-6-13(7-9-14)15-10-16(18(19,20)21)23-17(22-15)26-11-12-4-2-3-5-12/h6-10,12H,2-5,11H2,1H3.
What are the key properties of 2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 400.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 10453591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).