5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C15H16F3N3O3S — CID 147683909

IUPAC5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCOc1cc(CS(C)(=O)=O)ccc1-c1cncnc1NCC(F)(F)F
InChIInChI=1S/C15H16F3N3O3S/c1-24-13-5-10(7-25(2,22)23)3-4-11(13)12-6-19-9-21-14(12)20-8-15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyGPQOTGQPTQNIPL-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.67
Rot. Bonds6

About 5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 147683909) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is 5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID147683909
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Name5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCOc1cc(CS(C)(=O)=O)ccc1-c1cncnc1NCC(F)(F)F
InChIInChI=1S/C15H16F3N3O3S/c1-24-13-5-10(7-25(2,22)23)3-4-11(13)12-6-19-9-21-14(12)20-8-15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyGPQOTGQPTQNIPL-UHFFFAOYSA-N
XLogP2.67
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 147683909) is 5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is COc1cc(CS(C)(=O)=O)ccc1-c1cncnc1NCC(F)(F)F.
What is the InChIKey of 5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is GPQOTGQPTQNIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-24-13-5-10(7-25(2,22)23)3-4-11(13)12-6-19-9-21-14(12)20-8-15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 375.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 147683909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).