2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid

C13H17F3N4O2 — CID 122062102

IUPAC2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H17F3N4O2/c1-2-20(7-11(21)22)9-5-8(6-9)18-12-17-4-3-10(19-12)13(14,15)16/h3-4,8-9H,2,5-7H2,1H3,(H,21,22)(H,17,18,19)
InChIKeyZJZSJFOOQGLMBC-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.84
Rot. Bonds6

About 2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122062102) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid
PubChem CID122062102
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H17F3N4O2/c1-2-20(7-11(21)22)9-5-8(6-9)18-12-17-4-3-10(19-12)13(14,15)16/h3-4,8-9H,2,5-7H2,1H3,(H,21,22)(H,17,18,19)
InChIKeyZJZSJFOOQGLMBC-UHFFFAOYSA-N
XLogP1.84
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid (CID 122062102) is 2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is ZJZSJFOOQGLMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-2-20(7-11(21)22)9-5-8(6-9)18-12-17-4-3-10(19-12)13(14,15)16/h3-4,8-9H,2,5-7H2,1H3,(H,21,22)(H,17,18,19).
What are the key properties of 2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 318.30 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122062102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).