2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile

C12H9FN4 — CID 116975593

IUPAC2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
SMILESN#CCNc1ncc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C12H9FN4/c13-11-3-1-9(2-4-11)10-7-16-12(17-8-10)15-6-5-14/h1-4,7-8H,6H2,(H,15,16,17)
InChIKeyZFDCLVQYEJSQOU-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.22
Rot. Bonds3

About 2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile

2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile (PubChem CID 116975593) has the molecular formula C12H9FN4 and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
PubChem CID116975593
Molecular FormulaC12H9FN4
Molecular Weight228.23 g/mol
Exact Mass228.08
IUPAC Name2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
SMILESN#CCNc1ncc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C12H9FN4/c13-11-3-1-9(2-4-11)10-7-16-12(17-8-10)15-6-5-14/h1-4,7-8H,6H2,(H,15,16,17)
InChIKeyZFDCLVQYEJSQOU-UHFFFAOYSA-N
XLogP2.22
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975607
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile
CID 116975600
2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975651
2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975653
5-(4-fluorophenyl)pyrimidine-2-carbonitrile
CID 608076
2-[(5-thiophen-2-ylpyrimidin-2-yl)amino]acetonitrile
CID 116975584
2-[(5-ethylpyrimidin-2-yl)amino]acetonitrile
CID 116975578
3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile
CID 116977982
4-[2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyrimidin-5-yl]benzamide
CID 54591637
[5-(4-methylphenyl)pyrimidin-2-yl]cyanamide
CID 116975457
3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile
CID 116975700
5-(4-tert-butylphenyl)-2-(4-fluorophenyl)pyrimidine
CID 101484197

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile (CID 116975593) is 2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile is N#CCNc1ncc(-c2ccc(F)cc2)cn1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile?
The InChIKey is ZFDCLVQYEJSQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4/c13-11-3-1-9(2-4-11)10-7-16-12(17-8-10)15-6-5-14/h1-4,7-8H,6H2,(H,15,16,17).
What are the key properties of 2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile?
2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile has a molecular weight of 228.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile is sourced from PubChem (CID 116975593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).