6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one

C12H14BrN3O4S — CID 58395568

IUPAC6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)(C)On1c(=O)c(Br)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C12H14BrN3O4S/c1-12(2,3)20-16-9-7(5-8(13)10(16)17)6-14-11(15-9)21(4,18)19/h5-6H,1-4H3
InChIKeyAFSZKGRRGYVTET-UHFFFAOYSA-N
MW376.23 g/mol
LogP1.18
Rot. Bonds2

About 6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one

6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 58395568) has the molecular formula C12H14BrN3O4S and a molecular weight of 376.23 g/mol. Its IUPAC name is 6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
PubChem CID58395568
Molecular FormulaC12H14BrN3O4S
Molecular Weight376.23 g/mol
Exact Mass374.99
IUPAC Name6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)(C)On1c(=O)c(Br)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C12H14BrN3O4S/c1-12(2,3)20-16-9-7(5-8(13)10(16)17)6-14-11(15-9)21(4,18)19/h5-6H,1-4H3
InChIKeyAFSZKGRRGYVTET-UHFFFAOYSA-N
XLogP1.18
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one (CID 58395568) is 6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one is CC(C)(C)On1c(=O)c(Br)cc2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AFSZKGRRGYVTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4S/c1-12(2,3)20-16-9-7(5-8(13)10(16)17)6-14-11(15-9)21(4,18)19/h5-6H,1-4H3.
What are the key properties of 6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 376.23 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58395568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).