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

C12H8BrF3N6O — CID 134229464

IUPAC6-[[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1Cc1ncc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C12H8BrF3N6O/c1-4-5(8(17)9-11(19-4)22-23-21-9)2-7-18-3-6(13)10(20-7)12(14,15)16/h3H,2,17H2,1H3
InChIKeyVSEZRZDYPSIBFX-UHFFFAOYSA-N
MW389.14 g/mol
LogP2.67
Rot. Bonds2

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

6-[[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (PubChem CID 134229464) has the molecular formula C12H8BrF3N6O and a molecular weight of 389.14 g/mol. Its IUPAC name is 6-[[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound Name6-[[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
PubChem CID134229464
Molecular FormulaC12H8BrF3N6O
Molecular Weight389.14 g/mol
Exact Mass387.99
IUPAC Name6-[[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1Cc1ncc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C12H8BrF3N6O/c1-4-5(8(17)9-11(19-4)22-23-21-9)2-7-18-3-6(13)10(20-7)12(14,15)16/h3H,2,17H2,1H3
InChIKeyVSEZRZDYPSIBFX-UHFFFAOYSA-N
XLogP2.67
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.14
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-chloro-9-[(3,5-dimethyl-4-nitropyridin-2-yl)methyl]-9H-purin-2-amine
CID 16735920
9-[(4-bromo-3,5-dimethylpyridin-2-yl)methyl]-6-chloro-9H-purin-2-amine
CID 16736532
4-(1-Ethyl-7-piperazin-1-ylmethyl-1H-imidazo[4,5-c]pyridin-2-yl)-furazan-3-ylamine
CID 44397277
5-Methyl-6-[[3-[6-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
CID 139382201
4-(7-Bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
CID 44397192
4-(1-Ethyl-7-piperidin-1-ylmethyl-1H-imidazo[4,5-c]pyridin-2-yl)-furazan-3-ylamine
CID 44397259
US10308667, Example 134
CID 134229419
US10308667, Example 133
CID 134229434
US10308667, Example 22
CID 134229438
US10308667, Example 84
CID 134229485
US10308667, Example 78
CID 134229493
US10308667, Example 129
CID 134229498

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The IUPAC name of 6-[[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (CID 134229464) is 6-[[5-bromo-4-(trifluoromethyl)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-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The canonical SMILES for 6-[[5-bromo-4-(trifluoromethyl)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)F)n1.
What is the InChIKey of 6-[[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The InChIKey is VSEZRZDYPSIBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N6O/c1-4-5(8(17)9-11(19-4)22-23-21-9)2-7-18-3-6(13)10(20-7)12(14,15)16/h3H,2,17H2,1H3.
What are the key properties of 6-[[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
6-[[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine has a molecular weight of 389.14 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 134229464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).