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

C12H8BrFN4 — CID 116975651

IUPAC2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
SMILESN#CCNc1ncc(-c2cc(Br)ccc2F)cn1
InChIInChI=1S/C12H8BrFN4/c13-9-1-2-11(14)10(5-9)8-6-17-12(18-7-8)16-4-3-15/h1-2,5-7H,4H2,(H,16,17,18)
InChIKeyVZONUWJUAVOKNG-UHFFFAOYSA-N
MW307.13 g/mol
LogP2.98
Rot. Bonds3

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

2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile (PubChem CID 116975651) has the molecular formula C12H8BrFN4 and a molecular weight of 307.13 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
PubChem CID116975651
Molecular FormulaC12H8BrFN4
Molecular Weight307.13 g/mol
Exact Mass305.99
IUPAC Name2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
SMILESN#CCNc1ncc(-c2cc(Br)ccc2F)cn1
InChIInChI=1S/C12H8BrFN4/c13-9-1-2-11(14)10(5-9)8-6-17-12(18-7-8)16-4-3-15/h1-2,5-7H,4H2,(H,16,17,18)
InChIKeyVZONUWJUAVOKNG-UHFFFAOYSA-N
XLogP2.98
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.98
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

5-(5-bromo-2-fluorophenyl)-N-methylpyrimidin-2-amine
CID 116977034
2-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]-2-methylpropane-1,2-diamine
CID 116974351
1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]propane-1,2-diamine
CID 116974314
1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine
CID 116974554
2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975593
2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975653
N'-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 116974151
2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264792
5-(5-chloro-2-fluorophenyl)-N-methylpyrimidin-2-amine
CID 116977013
5-(5-bromo-2-fluorophenyl)-N-propyl-1,3-thiazol-2-amine
CID 116812191
2-[(5-thiophen-2-ylpyrimidin-2-yl)amino]acetonitrile
CID 116975584
2-[(5-ethylpyrimidin-2-yl)amino]acetonitrile
CID 116975578

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile (CID 116975651) is 2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile is N#CCNc1ncc(-c2cc(Br)ccc2F)cn1.
What is the InChIKey of 2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile?
The InChIKey is VZONUWJUAVOKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN4/c13-9-1-2-11(14)10(5-9)8-6-17-12(18-7-8)16-4-3-15/h1-2,5-7H,4H2,(H,16,17,18).
What are the key properties of 2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile?
2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile has a molecular weight of 307.13 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile is sourced from PubChem (CID 116975651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).