3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid

C9H10F3N3O3 — CID 79799270

IUPAC3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCOc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1
InChIInChI=1S/C9H10F3N3O3/c1-8(7(16)17,9(10,11)12)15-5-3-6(18-2)14-4-13-5/h3-4H,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyXGTRVOYIMPZXIX-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.30
Rot. Bonds4

About 3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid (PubChem CID 79799270) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid
PubChem CID79799270
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCOc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1
InChIInChI=1S/C9H10F3N3O3/c1-8(7(16)17,9(10,11)12)15-5-3-6(18-2)14-4-13-5/h3-4H,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyXGTRVOYIMPZXIX-UHFFFAOYSA-N
XLogP1.30
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid (CID 79799270) is 3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid is COc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid?
The InChIKey is XGTRVOYIMPZXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-8(7(16)17,9(10,11)12)15-5-3-6(18-2)14-4-13-5/h3-4H,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid has a molecular weight of 265.19 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 79799270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).