3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid

C8H8ClFN6O2 — CID 126690791

IUPAC3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCC(CN=[N+]=[N-])(Nc1nc(Cl)ncc1F)C(=O)O
InChIInChI=1S/C8H8ClFN6O2/c1-8(6(17)18,3-13-16-11)15-5-4(10)2-12-7(9)14-5/h2H,3H2,1H3,(H,17,18)(H,12,14,15)
InChIKeyLZFXEORFLQNXKS-UHFFFAOYSA-N
MW274.64 g/mol
LogP1.83
Rot. Bonds5

About 3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid

3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid (PubChem CID 126690791) has the molecular formula C8H8ClFN6O2 and a molecular weight of 274.64 g/mol. Its IUPAC name is 3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
PubChem CID126690791
Molecular FormulaC8H8ClFN6O2
Molecular Weight274.64 g/mol
Exact Mass274.04
IUPAC Name3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCC(CN=[N+]=[N-])(Nc1nc(Cl)ncc1F)C(=O)O
InChIInChI=1S/C8H8ClFN6O2/c1-8(6(17)18,3-13-16-11)15-5-4(10)2-12-7(9)14-5/h2H,3H2,1H3,(H,17,18)(H,12,14,15)
InChIKeyLZFXEORFLQNXKS-UHFFFAOYSA-N
XLogP1.83
TPSA123.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.64
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid (CID 126690791) is 3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid is CC(CN=[N+]=[N-])(Nc1nc(Cl)ncc1F)C(=O)O.
What is the InChIKey of 3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
The InChIKey is LZFXEORFLQNXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN6O2/c1-8(6(17)18,3-13-16-11)15-5-4(10)2-12-7(9)14-5/h2H,3H2,1H3,(H,17,18)(H,12,14,15).
What are the key properties of 3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid has a molecular weight of 274.64 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 126690791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).