(2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate

C14H12FN3O4 — CID 86789483

IUPAC(2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate
SMILESCc1cc(COC(=O)c2ccc(F)cc2[N+](=O)[O-])nc(C)n1
InChIInChI=1S/C14H12FN3O4/c1-8-5-11(17-9(2)16-8)7-22-14(19)12-4-3-10(15)6-13(12)18(20)21/h3-6H,7H2,1-2H3
InChIKeyBMYUBKOPSDICEV-UHFFFAOYSA-N
MW305.27 g/mol
LogP2.50
Rot. Bonds4

About (2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate

(2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate (PubChem CID 86789483) has the molecular formula C14H12FN3O4 and a molecular weight of 305.27 g/mol. Its IUPAC name is (2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Name(2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate
PubChem CID86789483
Molecular FormulaC14H12FN3O4
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Name(2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate
SMILESCc1cc(COC(=O)c2ccc(F)cc2[N+](=O)[O-])nc(C)n1
InChIInChI=1S/C14H12FN3O4/c1-8-5-11(17-9(2)16-8)7-22-14(19)12-4-3-10(15)6-13(12)18(20)21/h3-6H,7H2,1-2H3
InChIKeyBMYUBKOPSDICEV-UHFFFAOYSA-N
XLogP2.50
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate?
The IUPAC name of (2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate (CID 86789483) is (2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate.
What is the SMILES notation for (2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate?
The canonical SMILES for (2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate is Cc1cc(COC(=O)c2ccc(F)cc2[N+](=O)[O-])nc(C)n1.
What is the InChIKey of (2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate?
The InChIKey is BMYUBKOPSDICEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4/c1-8-5-11(17-9(2)16-8)7-22-14(19)12-4-3-10(15)6-13(12)18(20)21/h3-6H,7H2,1-2H3.
What are the key properties of (2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate?
(2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate has a molecular weight of 305.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpyrimidin-4-yl)methyl 4-fluoro-2-nitrobenzoate is sourced from PubChem (CID 86789483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).