3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

C13H16F3N3O2 — CID 165405332

IUPAC3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCN(C)c1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C13H16F3N3O2/c1-19(2)11-17-6-8(7-18-11)9(5-10(20)21)12(3-4-12)13(14,15)16/h6-7,9H,3-5H2,1-2H3,(H,20,21)
InChIKeyAEIGGWQVNCYRPT-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.44
Rot. Bonds5

About 3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 165405332) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID165405332
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCN(C)c1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C13H16F3N3O2/c1-19(2)11-17-6-8(7-18-11)9(5-10(20)21)12(3-4-12)13(14,15)16/h6-7,9H,3-5H2,1-2H3,(H,20,21)
InChIKeyAEIGGWQVNCYRPT-UHFFFAOYSA-N
XLogP2.44
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 165405332) is 3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is CN(C)c1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of 3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is AEIGGWQVNCYRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-19(2)11-17-6-8(7-18-11)9(5-10(20)21)12(3-4-12)13(14,15)16/h6-7,9H,3-5H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 165405332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).