2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride

C11H12FN5O — CID 87197067

IUPAC2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride
SMILESN#CC(C(=O)F)(c1ccncn1)N1CCNCC1
InChIInChI=1S/C11H12FN5O/c12-10(18)11(7-13,9-1-2-15-8-16-9)17-5-3-14-4-6-17/h1-2,8,14H,3-6H2
InChIKeyACOMTVZKZLFKSW-UHFFFAOYSA-N
MW249.25 g/mol
LogP-0.40
Rot. Bonds3

About 2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride

2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride (PubChem CID 87197067) has the molecular formula C11H12FN5O and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride.

Molecular Properties

Compound Name2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride
PubChem CID87197067
Molecular FormulaC11H12FN5O
Molecular Weight249.25 g/mol
Exact Mass249.10
IUPAC Name2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride
SMILESN#CC(C(=O)F)(c1ccncn1)N1CCNCC1
InChIInChI=1S/C11H12FN5O/c12-10(18)11(7-13,9-1-2-15-8-16-9)17-5-3-14-4-6-17/h1-2,8,14H,3-6H2
InChIKeyACOMTVZKZLFKSW-UHFFFAOYSA-N
XLogP-0.40
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride?
The IUPAC name of 2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride (CID 87197067) is 2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride.
What is the SMILES notation for 2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride?
The canonical SMILES for 2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride is N#CC(C(=O)F)(c1ccncn1)N1CCNCC1.
What is the InChIKey of 2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride?
The InChIKey is ACOMTVZKZLFKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O/c12-10(18)11(7-13,9-1-2-15-8-16-9)17-5-3-14-4-6-17/h1-2,8,14H,3-6H2.
What are the key properties of 2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride?
2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride has a molecular weight of 249.25 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-piperazin-1-yl-2-pyrimidin-4-ylacetyl fluoride is sourced from PubChem (CID 87197067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).