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

C10H12F3N3O2 — CID 79798708

IUPAC2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1
InChIInChI=1S/C10H12F3N3O2/c1-3-6-4-7(15-5-14-6)16-9(2,8(17)18)10(11,12)13/h4-5H,3H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyPXHWLVPPCMTVNH-UHFFFAOYSA-N
MW263.22 g/mol
LogP1.86
Rot. Bonds4

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

2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798708) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798708
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1
InChIInChI=1S/C10H12F3N3O2/c1-3-6-4-7(15-5-14-6)16-9(2,8(17)18)10(11,12)13/h4-5H,3H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyPXHWLVPPCMTVNH-UHFFFAOYSA-N
XLogP1.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798708) is 2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1.
What is the InChIKey of 2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is PXHWLVPPCMTVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-3-6-4-7(15-5-14-6)16-9(2,8(17)18)10(11,12)13/h4-5H,3H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 263.22 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).