8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C17H16BrF2N5O2 — CID 156863734

IUPAC8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCNc1nc(-c2ccccc2)c(Br)c2nn(CC3CC(F)(F)CO3)c(=O)n12
InChIInChI=1S/C17H16BrF2N5O2/c1-21-15-22-13(10-5-3-2-4-6-10)12(18)14-23-24(16(26)25(14)15)8-11-7-17(19,20)9-27-11/h2-6,11H,7-9H2,1H3,(H,21,22)
InChIKeyXAFHGHQJBCNFOU-UHFFFAOYSA-N
MW440.25 g/mol
LogP2.79
Rot. Bonds4

About 8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863734) has the molecular formula C17H16BrF2N5O2 and a molecular weight of 440.25 g/mol. Its IUPAC name is 8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863734
Molecular FormulaC17H16BrF2N5O2
Molecular Weight440.25 g/mol
Exact Mass439.05
IUPAC Name8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCNc1nc(-c2ccccc2)c(Br)c2nn(CC3CC(F)(F)CO3)c(=O)n12
InChIInChI=1S/C17H16BrF2N5O2/c1-21-15-22-13(10-5-3-2-4-6-10)12(18)14-23-24(16(26)25(14)15)8-11-7-17(19,20)9-27-11/h2-6,11H,7-9H2,1H3,(H,21,22)
InChIKeyXAFHGHQJBCNFOU-UHFFFAOYSA-N
XLogP2.79
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863734) is 8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CNc1nc(-c2ccccc2)c(Br)c2nn(CC3CC(F)(F)CO3)c(=O)n12.
What is the InChIKey of 8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XAFHGHQJBCNFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N5O2/c1-21-15-22-13(10-5-3-2-4-6-10)12(18)14-23-24(16(26)25(14)15)8-11-7-17(19,20)9-27-11/h2-6,11H,7-9H2,1H3,(H,21,22).
What are the key properties of 8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 440.25 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).