6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

C12H9BrF2N6O — CID 134229485

IUPAC6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1Cc1ncc(Br)c(C(F)F)n1
InChIInChI=1S/C12H9BrF2N6O/c1-4-5(8(16)10-12(18-4)21-22-20-10)2-7-17-3-6(13)9(19-7)11(14)15/h3,11H,2,16H2,1H3
InChIKeyOSZUFEFBQZKXSW-UHFFFAOYSA-N
MW371.15 g/mol
LogP2.59
Rot. Bonds3

About 6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (PubChem CID 134229485) has the molecular formula C12H9BrF2N6O and a molecular weight of 371.15 g/mol. Its IUPAC name is 6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound Name6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
PubChem CID134229485
Molecular FormulaC12H9BrF2N6O
Molecular Weight371.15 g/mol
Exact Mass370.00
IUPAC Name6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1Cc1ncc(Br)c(C(F)F)n1
InChIInChI=1S/C12H9BrF2N6O/c1-4-5(8(16)10-12(18-4)21-22-20-10)2-7-17-3-6(13)9(19-7)11(14)15/h3,11H,2,16H2,1H3
InChIKeyOSZUFEFBQZKXSW-UHFFFAOYSA-N
XLogP2.59
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The IUPAC name of 6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (CID 134229485) is 6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine.
What is the SMILES notation for 6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The canonical SMILES for 6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine is Cc1nc2nonc2c(N)c1Cc1ncc(Br)c(C(F)F)n1.
What is the InChIKey of 6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The InChIKey is OSZUFEFBQZKXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N6O/c1-4-5(8(16)10-12(18-4)21-22-20-10)2-7-17-3-6(13)9(19-7)11(14)15/h3,11H,2,16H2,1H3.
What are the key properties of 6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine has a molecular weight of 371.15 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-4-(difluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 134229485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).