N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide

C12H8FN5O — CID 76620545

IUPACN-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide
SMILESN#CC(=NOc1ncc(F)c(N)n1)c1ccccc1
InChIInChI=1S/C12H8FN5O/c13-9-7-16-12(17-11(9)15)19-18-10(6-14)8-4-2-1-3-5-8/h1-5,7H,(H2,15,16,17)
InChIKeyPEXJCODBTKARHC-UHFFFAOYSA-N
MW257.23 g/mol
LogP1.50
Rot. Bonds3

About N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide

N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide (PubChem CID 76620545) has the molecular formula C12H8FN5O and a molecular weight of 257.23 g/mol. Its IUPAC name is N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide.

Molecular Properties

Compound NameN-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide
PubChem CID76620545
Molecular FormulaC12H8FN5O
Molecular Weight257.23 g/mol
Exact Mass257.07
IUPAC NameN-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide
SMILESN#CC(=NOc1ncc(F)c(N)n1)c1ccccc1
InChIInChI=1S/C12H8FN5O/c13-9-7-16-12(17-11(9)15)19-18-10(6-14)8-4-2-1-3-5-8/h1-5,7H,(H2,15,16,17)
InChIKeyPEXJCODBTKARHC-UHFFFAOYSA-N
XLogP1.50
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide?
The IUPAC name of N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide (CID 76620545) is N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide.
What is the SMILES notation for N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide?
The canonical SMILES for N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide is N#CC(=NOc1ncc(F)c(N)n1)c1ccccc1.
What is the InChIKey of N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide?
The InChIKey is PEXJCODBTKARHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN5O/c13-9-7-16-12(17-11(9)15)19-18-10(6-14)8-4-2-1-3-5-8/h1-5,7H,(H2,15,16,17).
What are the key properties of N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide?
N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide has a molecular weight of 257.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-5-fluoropyrimidin-2-yl)oxybenzenecarboximidoyl cyanide is sourced from PubChem (CID 76620545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).