2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid

C9H11FIN3O2 — CID 126690766

IUPAC2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nc(CI)ncc1F)C(=O)O
InChIInChI=1S/C9H11FIN3O2/c1-9(2,8(15)16)14-7-5(10)4-12-6(3-11)13-7/h4H,3H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyUSCGKIUJQVMHPD-UHFFFAOYSA-N
MW339.11 g/mol
LogP1.83
Rot. Bonds4

About 2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid

2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid (PubChem CID 126690766) has the molecular formula C9H11FIN3O2 and a molecular weight of 339.11 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid
PubChem CID126690766
Molecular FormulaC9H11FIN3O2
Molecular Weight339.11 g/mol
Exact Mass338.99
IUPAC Name2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nc(CI)ncc1F)C(=O)O
InChIInChI=1S/C9H11FIN3O2/c1-9(2,8(15)16)14-7-5(10)4-12-6(3-11)13-7/h4H,3H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyUSCGKIUJQVMHPD-UHFFFAOYSA-N
XLogP1.83
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.11
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid (CID 126690766) is 2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid is CC(C)(Nc1nc(CI)ncc1F)C(=O)O.
What is the InChIKey of 2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid?
The InChIKey is USCGKIUJQVMHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FIN3O2/c1-9(2,8(15)16)14-7-5(10)4-12-6(3-11)13-7/h4H,3H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid?
2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid has a molecular weight of 339.11 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 126690766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).