5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C16H15BrFN5O2 — CID 156863702

IUPAC5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccc(F)cc2)c(Br)c2nn(C[C@H]3CCCO3)c(=O)n12
InChIInChI=1S/C16H15BrFN5O2/c17-12-13(9-3-5-10(18)6-4-9)20-15(19)23-14(12)21-22(16(23)24)8-11-2-1-7-25-11/h3-6,11H,1-2,7-8H2,(H2,19,20)/t11-/m1/s1
InChIKeyRQSWXADINLXMGX-LLVKDONJSA-N
MW408.23 g/mol
LogP2.22
Rot. Bonds3

About 5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863702) has the molecular formula C16H15BrFN5O2 and a molecular weight of 408.23 g/mol. Its IUPAC name is 5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863702
Molecular FormulaC16H15BrFN5O2
Molecular Weight408.23 g/mol
Exact Mass407.04
IUPAC Name5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccc(F)cc2)c(Br)c2nn(C[C@H]3CCCO3)c(=O)n12
InChIInChI=1S/C16H15BrFN5O2/c17-12-13(9-3-5-10(18)6-4-9)20-15(19)23-14(12)21-22(16(23)24)8-11-2-1-7-25-11/h3-6,11H,1-2,7-8H2,(H2,19,20)/t11-/m1/s1
InChIKeyRQSWXADINLXMGX-LLVKDONJSA-N
XLogP2.22
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863702) is 5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccc(F)cc2)c(Br)c2nn(C[C@H]3CCCO3)c(=O)n12.
What is the InChIKey of 5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RQSWXADINLXMGX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15BrFN5O2/c17-12-13(9-3-5-10(18)6-4-9)20-15(19)23-14(12)21-22(16(23)24)8-11-2-1-7-25-11/h3-6,11H,1-2,7-8H2,(H2,19,20)/t11-/m1/s1.
What are the key properties of 5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 408.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).