2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile

C12H9BrFN5 — CID 115264792

IUPAC2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(Nc2cc(Br)ccc2F)ncn1
InChIInChI=1S/C12H9BrFN5/c13-8-1-2-9(14)10(5-8)19-12-6-11(16-4-3-15)17-7-18-12/h1-2,5-7H,4H2,(H2,16,17,18,19)
InChIKeyOUWMSGCIBYNDMY-UHFFFAOYSA-N
MW322.14 g/mol
LogP3.06
Rot. Bonds4

About 2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile

2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115264792) has the molecular formula C12H9BrFN5 and a molecular weight of 322.14 g/mol. Its IUPAC name is 2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile
PubChem CID115264792
Molecular FormulaC12H9BrFN5
Molecular Weight322.14 g/mol
Exact Mass321.00
IUPAC Name2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(Nc2cc(Br)ccc2F)ncn1
InChIInChI=1S/C12H9BrFN5/c13-8-1-2-9(14)10(5-8)19-12-6-11(16-4-3-15)17-7-18-12/h1-2,5-7H,4H2,(H2,16,17,18,19)
InChIKeyOUWMSGCIBYNDMY-UHFFFAOYSA-N
XLogP3.06
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(5-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-4,6-diamine
CID 80778536
2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264778
2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264865
[6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide
CID 115264641
2-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264796
4-N-(5-bromo-2-methylphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80788913
2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264794
[6-[2-(5-bromo-2-fluorophenyl)ethylamino]pyrimidin-4-yl]cyanamide
CID 115264714
2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264825
4-N-(5-bromo-2-fluorophenyl)-6-N-propylpyrimidine-2,4,6-triamine
CID 80787761
2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975651
4-N-(2-fluoro-5-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80755577

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile (CID 115264792) is 2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile is N#CCNc1cc(Nc2cc(Br)ccc2F)ncn1.
What is the InChIKey of 2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is OUWMSGCIBYNDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5/c13-8-1-2-9(14)10(5-8)19-12-6-11(16-4-3-15)17-7-18-12/h1-2,5-7H,4H2,(H2,16,17,18,19).
What are the key properties of 2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile?
2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 322.14 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115264792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).