2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H12F3N3O3 — CID 136959292

IUPAC2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1cc(=O)[nH]c(C2CC2)n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-10(9(19)20,11(12,13)14)17-6-4-7(18)16-8(15-6)5-2-3-5/h4-5H,2-3H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyZQOZJFYXXURYOO-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.46
Rot. Bonds4

About 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 136959292) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID136959292
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1cc(=O)[nH]c(C2CC2)n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-10(9(19)20,11(12,13)14)17-6-4-7(18)16-8(15-6)5-2-3-5/h4-5H,2-3H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyZQOZJFYXXURYOO-UHFFFAOYSA-N
XLogP1.46
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 136959292) is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(Nc1cc(=O)[nH]c(C2CC2)n1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is ZQOZJFYXXURYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-10(9(19)20,11(12,13)14)17-6-4-7(18)16-8(15-6)5-2-3-5/h4-5H,2-3H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 291.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 136959292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).