2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid

C13H16F3N3O4 — CID 167864778

IUPAC2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC2CCC2CC(=O)O)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3O2.C2HF3O2/c1-7-4-10(13-6-12-7)14-9-3-2-8(9)5-11(15)16;3-2(4,5)1(6)7/h4,6,8-9H,2-3,5H2,1H3,(H,15,16)(H,12,13,14);(H,6,7)
InChIKeyOQMMFVNVSREMEF-UHFFFAOYSA-N
MW335.28 g/mol
LogP2.08
Rot. Bonds4

About 2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid

2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 167864778) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is 2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID167864778
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC2CCC2CC(=O)O)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3O2.C2HF3O2/c1-7-4-10(13-6-12-7)14-9-3-2-8(9)5-11(15)16;3-2(4,5)1(6)7/h4,6,8-9H,2-3,5H2,1H3,(H,15,16)(H,12,13,14);(H,6,7)
InChIKeyOQMMFVNVSREMEF-UHFFFAOYSA-N
XLogP2.08
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid (CID 167864778) is 2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid is Cc1cc(NC2CCC2CC(=O)O)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OQMMFVNVSREMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.C2HF3O2/c1-7-4-10(13-6-12-7)14-9-3-2-8(9)5-11(15)16;3-2(4,5)1(6)7/h4,6,8-9H,2-3,5H2,1H3,(H,15,16)(H,12,13,14);(H,6,7).
What are the key properties of 2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid?
2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 335.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167864778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).