5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one

C12H8FN3O2 — CID 149153873

IUPAC5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one
SMILES[C-]#[N+]c1cccc(Oc2c(C)nc[nH]c2=O)c1F
InChIInChI=1S/C12H8FN3O2/c1-7-11(12(17)16-6-15-7)18-9-5-3-4-8(14-2)10(9)13/h3-6H,1H3,(H,15,16,17)
InChIKeyRMPZQSXTVHBLED-UHFFFAOYSA-N
MW245.21 g/mol
LogP2.56
Rot. Bonds2

About 5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one

5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one (PubChem CID 149153873) has the molecular formula C12H8FN3O2 and a molecular weight of 245.21 g/mol. Its IUPAC name is 5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one
PubChem CID149153873
Molecular FormulaC12H8FN3O2
Molecular Weight245.21 g/mol
Exact Mass245.06
IUPAC Name5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one
SMILES[C-]#[N+]c1cccc(Oc2c(C)nc[nH]c2=O)c1F
InChIInChI=1S/C12H8FN3O2/c1-7-11(12(17)16-6-15-7)18-9-5-3-4-8(14-2)10(9)13/h3-6H,1H3,(H,15,16,17)
InChIKeyRMPZQSXTVHBLED-UHFFFAOYSA-N
XLogP2.56
TPSA59.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one (CID 149153873) is 5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one is [C-]#[N+]c1cccc(Oc2c(C)nc[nH]c2=O)c1F.
What is the InChIKey of 5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is RMPZQSXTVHBLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2/c1-7-11(12(17)16-6-15-7)18-9-5-3-4-8(14-2)10(9)13/h3-6H,1H3,(H,15,16,17).
What are the key properties of 5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one?
5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 245.21 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-isocyanophenoxy)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 149153873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).