1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one

C13H15FN4O2 — CID 141446188

IUPAC1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@H](F)C[C@H]1COc1cncnc1N
InChIInChI=1S/C13H15FN4O2/c1-2-3-12(19)18-6-9(14)4-10(18)7-20-11-5-16-8-17-13(11)15/h5,8-10H,4,6-7H2,1H3,(H2,15,16,17)/t9-,10+/m1/s1
InChIKeyPVGWDTXIQMCWPU-ZJUUUORDSA-N
MW278.29 g/mol
LogP0.40
Rot. Bonds3

About 1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one

1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 141446188) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one
PubChem CID141446188
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@H](F)C[C@H]1COc1cncnc1N
InChIInChI=1S/C13H15FN4O2/c1-2-3-12(19)18-6-9(14)4-10(18)7-20-11-5-16-8-17-13(11)15/h5,8-10H,4,6-7H2,1H3,(H2,15,16,17)/t9-,10+/m1/s1
InChIKeyPVGWDTXIQMCWPU-ZJUUUORDSA-N
XLogP0.40
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one (CID 141446188) is 1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1C[C@H](F)C[C@H]1COc1cncnc1N.
What is the InChIKey of 1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is PVGWDTXIQMCWPU-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-2-3-12(19)18-6-9(14)4-10(18)7-20-11-5-16-8-17-13(11)15/h5,8-10H,4,6-7H2,1H3,(H2,15,16,17)/t9-,10+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one?
1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 278.29 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[(4-aminopyrimidin-5-yl)oxymethyl]-4-fluoropyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 141446188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).