5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine

C20H17F4N4O+ — CID 151475050

About 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine

5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine (PubChem CID 151475050) has the molecular formula C20H17F4N4O+ and a molecular weight of 405.38 g/mol. Its IUPAC name is 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine
• PubChem CID: 151475050
• Molecular Formula: C20H17F4N4O+
• Molecular Weight: 405.38 g/mol
• Exact Mass: 405.13
• IUPAC Name: 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine
• SMILES: Nc1ccc(-c2ccc(C3CCC3)c(Oc3ncc(C(F)(F)F)c[nH+]3)c2F)cn1
• InChI: InChI=1S/C20H16F4N4O/c21-17-14(12-4-7-16(25)26-8-12)5-6-15(11-2-1-3-11)18(17)29-19-27-9-13(10-28-19)20(22,23)24/h4-11H,1-3H2,(H2,25,26)/p+1
• InChIKey: PLGSJSUTISKLIZ-UHFFFAOYSA-O
• XLogP: 4.76
• TPSA: 75.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.38
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine?

The IUPAC name of 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine (CID 151475050) is 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine.

What is the SMILES notation for 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine?

The canonical SMILES for 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine is Nc1ccc(-c2ccc(C3CCC3)c(Oc3ncc(C(F)(F)F)c[nH+]3)c2F)cn1.

What is the InChIKey of 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine?

The InChIKey is PLGSJSUTISKLIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16F4N4O/c21-17-14(12-4-7-16(25)26-8-12)5-6-15(11-2-1-3-11)18(17)29-19-27-9-13(10-28-19)20(22,23)24/h4-11H,1-3H2,(H2,25,26)/p+1.

What are the key properties of 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine?

5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine has a molecular weight of 405.38 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-cyclobutyl-2-fluoro-3-[5-(trifluoromethyl)pyrimidin-1-ium-2-yl]oxyphenyl]pyridin-2-amine is sourced from PubChem (CID 151475050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).