2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid

C13H16F3N3O4 — CID 167860945

IUPAC2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CNc1ccnc(C2CCCC2)n1
InChIInChI=1S/C11H15N3O2.C2HF3O2/c15-10(16)7-13-9-5-6-12-11(14-9)8-3-1-2-4-8;3-2(4,5)1(6)7/h5-6,8H,1-4,7H2,(H,15,16)(H,12,13,14);(H,6,7)
InChIKeyZDDQCMXIJBDMGA-UHFFFAOYSA-N
MW335.28 g/mol
LogP2.26
Rot. Bonds4

About 2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid

2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 167860945) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is 2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID167860945
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CNc1ccnc(C2CCCC2)n1
InChIInChI=1S/C11H15N3O2.C2HF3O2/c15-10(16)7-13-9-5-6-12-11(14-9)8-3-1-2-4-8;3-2(4,5)1(6)7/h5-6,8H,1-4,7H2,(H,15,16)(H,12,13,14);(H,6,7)
InChIKeyZDDQCMXIJBDMGA-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid (CID 167860945) is 2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CNc1ccnc(C2CCCC2)n1.
What is the InChIKey of 2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZDDQCMXIJBDMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.C2HF3O2/c15-10(16)7-13-9-5-6-12-11(14-9)8-3-1-2-4-8;3-2(4,5)1(6)7/h5-6,8H,1-4,7H2,(H,15,16)(H,12,13,14);(H,6,7).
What are the key properties of 2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 335.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentylpyrimidin-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167860945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).