3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one

C14H14FN3O2 — CID 114417463

IUPAC3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one
SMILESCc1cc(Oc2nccn(C3CC3)c2=O)c(F)cc1N
InChIInChI=1S/C14H14FN3O2/c1-8-6-12(10(15)7-11(8)16)20-13-14(19)18(5-4-17-13)9-2-3-9/h4-7,9H,2-3,16H2,1H3
InChIKeyRFVNHGPPAZAXNC-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.40
Rot. Bonds3

About 3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one

3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one (PubChem CID 114417463) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one.

Molecular Properties

Compound Name3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one
PubChem CID114417463
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one
SMILESCc1cc(Oc2nccn(C3CC3)c2=O)c(F)cc1N
InChIInChI=1S/C14H14FN3O2/c1-8-6-12(10(15)7-11(8)16)20-13-14(19)18(5-4-17-13)9-2-3-9/h4-7,9H,2-3,16H2,1H3
InChIKeyRFVNHGPPAZAXNC-UHFFFAOYSA-N
XLogP2.40
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one?
The IUPAC name of 3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one (CID 114417463) is 3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one.
What is the SMILES notation for 3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one?
The canonical SMILES for 3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one is Cc1cc(Oc2nccn(C3CC3)c2=O)c(F)cc1N.
What is the InChIKey of 3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one?
The InChIKey is RFVNHGPPAZAXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-8-6-12(10(15)7-11(8)16)20-13-14(19)18(5-4-17-13)9-2-3-9/h4-7,9H,2-3,16H2,1H3.
What are the key properties of 3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one?
3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one has a molecular weight of 275.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-fluoro-5-methylphenoxy)-1-cyclopropylpyrazin-2-one is sourced from PubChem (CID 114417463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).