1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione

C15H14FN3O2 — CID 62928573

IUPAC1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2ccc(C#CCN)cc2F)c(=O)c1=O
InChIInChI=1S/C15H14FN3O2/c1-18-7-8-19(15(21)14(18)20)10-12-5-4-11(3-2-6-17)9-13(12)16/h4-5,7-9H,6,10,17H2,1H3
InChIKeyFIACUNALHOPJEI-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.04
Rot. Bonds2

About 1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione

1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione (PubChem CID 62928573) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione
PubChem CID62928573
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2ccc(C#CCN)cc2F)c(=O)c1=O
InChIInChI=1S/C15H14FN3O2/c1-18-7-8-19(15(21)14(18)20)10-12-5-4-11(3-2-6-17)9-13(12)16/h4-5,7-9H,6,10,17H2,1H3
InChIKeyFIACUNALHOPJEI-UHFFFAOYSA-N
XLogP0.04
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione (CID 62928573) is 1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione is Cn1ccn(Cc2ccc(C#CCN)cc2F)c(=O)c1=O.
What is the InChIKey of 1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione?
The InChIKey is FIACUNALHOPJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-18-7-8-19(15(21)14(18)20)10-12-5-4-11(3-2-6-17)9-13(12)16/h4-5,7-9H,6,10,17H2,1H3.
What are the key properties of 1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione?
1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione has a molecular weight of 287.29 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62928573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).