2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C11H12F3N3O2 — CID 79798987

IUPAC2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ncnc2c1CCC2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O2/c1-10(9(18)19,11(12,13)14)17-8-6-3-2-4-7(6)15-5-16-8/h5H,2-4H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyVTVRHLQPXHUKFT-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.78
Rot. Bonds3

About 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798987) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798987
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ncnc2c1CCC2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O2/c1-10(9(18)19,11(12,13)14)17-8-6-3-2-4-7(6)15-5-16-8/h5H,2-4H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyVTVRHLQPXHUKFT-UHFFFAOYSA-N
XLogP1.78
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798987) is 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(Nc1ncnc2c1CCC2)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is VTVRHLQPXHUKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-10(9(18)19,11(12,13)14)17-8-6-3-2-4-7(6)15-5-16-8/h5H,2-4H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 275.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).