2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile

C11H14FN5 — CID 113231868

IUPAC2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile
SMILESCc1ncnc(N2CCN(CC#N)CC2)c1F
InChIInChI=1S/C11H14FN5/c1-9-10(12)11(15-8-14-9)17-6-4-16(3-2-13)5-7-17/h8H,3-7H2,1H3
InChIKeyFQZPPUNWGIZWMQ-UHFFFAOYSA-N
MW235.27 g/mol
LogP0.57
Rot. Bonds2

About 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile

2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile (PubChem CID 113231868) has the molecular formula C11H14FN5 and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile
PubChem CID113231868
Molecular FormulaC11H14FN5
Molecular Weight235.27 g/mol
Exact Mass235.12
IUPAC Name2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile
SMILESCc1ncnc(N2CCN(CC#N)CC2)c1F
InChIInChI=1S/C11H14FN5/c1-9-10(12)11(15-8-14-9)17-6-4-16(3-2-13)5-7-17/h8H,3-7H2,1H3
InChIKeyFQZPPUNWGIZWMQ-UHFFFAOYSA-N
XLogP0.57
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile (CID 113231868) is 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile is Cc1ncnc(N2CCN(CC#N)CC2)c1F.
What is the InChIKey of 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile?
The InChIKey is FQZPPUNWGIZWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5/c1-9-10(12)11(15-8-14-9)17-6-4-16(3-2-13)5-7-17/h8H,3-7H2,1H3.
What are the key properties of 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile?
2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile has a molecular weight of 235.27 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 113231868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).