5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one

C18H23BrFN3O4 — CID 56961969

IUPAC5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one
SMILESCOCC(COC)n1cc(Br)nc(Nc2c(C)cc(OCF)cc2C)c1=O
InChIInChI=1S/C18H23BrFN3O4/c1-11-5-14(27-10-20)6-12(2)16(11)22-17-18(24)23(7-15(19)21-17)13(8-25-3)9-26-4/h5-7,13H,8-10H2,1-4H3,(H,21,22)
InChIKeyDEUNBWHGEZKYSJ-UHFFFAOYSA-N
MW444.30 g/mol
LogP3.51
Rot. Bonds9

About 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one

5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one (PubChem CID 56961969) has the molecular formula C18H23BrFN3O4 and a molecular weight of 444.30 g/mol. Its IUPAC name is 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one
PubChem CID56961969
Molecular FormulaC18H23BrFN3O4
Molecular Weight444.30 g/mol
Exact Mass443.09
IUPAC Name5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one
SMILESCOCC(COC)n1cc(Br)nc(Nc2c(C)cc(OCF)cc2C)c1=O
InChIInChI=1S/C18H23BrFN3O4/c1-11-5-14(27-10-20)6-12(2)16(11)22-17-18(24)23(7-15(19)21-17)13(8-25-3)9-26-4/h5-7,13H,8-10H2,1-4H3,(H,21,22)
InChIKeyDEUNBWHGEZKYSJ-UHFFFAOYSA-N
XLogP3.51
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one?
The IUPAC name of 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one (CID 56961969) is 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one.
What is the SMILES notation for 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one?
The canonical SMILES for 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one is COCC(COC)n1cc(Br)nc(Nc2c(C)cc(OCF)cc2C)c1=O.
What is the InChIKey of 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one?
The InChIKey is DEUNBWHGEZKYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFN3O4/c1-11-5-14(27-10-20)6-12(2)16(11)22-17-18(24)23(7-15(19)21-17)13(8-25-3)9-26-4/h5-7,13H,8-10H2,1-4H3,(H,21,22).
What are the key properties of 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one?
5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one has a molecular weight of 444.30 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-[4-(fluoromethoxy)-2,6-dimethylanilino]pyrazin-2-one is sourced from PubChem (CID 56961969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).