2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate

C19H19ClF4N2O5 — CID 15906750

About 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate

2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate (PubChem CID 15906750) has the molecular formula C19H19ClF4N2O5 and a molecular weight of 466.82 g/mol. Its IUPAC name is 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
• PubChem CID: 15906750
• Molecular Formula: C19H19ClF4N2O5
• Molecular Weight: 466.82 g/mol
• Exact Mass: 466.09
• IUPAC Name: 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
• SMILES: CC(C)COC(=O)[C@@H](C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C19H19ClF4N2O5/c1-9(2)8-30-17(28)10(3)31-14-6-13(12(21)5-11(14)20)26-16(27)7-15(19(22,23)24)25(4)18(26)29/h5-7,9-10H,8H2,1-4H3/t10-/m1/s1
• InChIKey: YAUZEGRXSBKJEG-SNVBAGLBSA-N
• XLogP: 3.31
• TPSA: 79.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.82
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate?

The IUPAC name of 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate (CID 15906750) is 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate.

What is the SMILES notation for 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate?

The canonical SMILES for 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate is CC(C)COC(=O)[C@@H](C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.

What is the InChIKey of 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate?

The InChIKey is YAUZEGRXSBKJEG-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19ClF4N2O5/c1-9(2)8-30-17(28)10(3)31-14-6-13(12(21)5-11(14)20)26-16(27)7-15(19(22,23)24)25(4)18(26)29/h5-7,9-10H,8H2,1-4H3/t10-/m1/s1.

What are the key properties of 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate?

2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate has a molecular weight of 466.82 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate is sourced from PubChem (CID 15906750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).