2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H19BrN6O — CID 176929284

IUPAC2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1nc2nc(Br)[nH]n2c(=O)c1N1CCN[C@H](C)CC1
InChIInChI=1S/C13H19BrN6O/c1-3-9-10(19-6-4-8(2)15-5-7-19)11(21)20-13(16-9)17-12(14)18-20/h8,15H,3-7H2,1-2H3,(H,16,17,18)/t8-/m1/s1
InChIKeyKYKSQKZSJCRRSA-MRVPVSSYSA-N
MW355.24 g/mol
LogP0.93
Rot. Bonds2

About 2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 176929284) has the molecular formula C13H19BrN6O and a molecular weight of 355.24 g/mol. Its IUPAC name is 2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID176929284
Molecular FormulaC13H19BrN6O
Molecular Weight355.24 g/mol
Exact Mass354.08
IUPAC Name2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1nc2nc(Br)[nH]n2c(=O)c1N1CCN[C@H](C)CC1
InChIInChI=1S/C13H19BrN6O/c1-3-9-10(19-6-4-8(2)15-5-7-19)11(21)20-13(16-9)17-12(14)18-20/h8,15H,3-7H2,1-2H3,(H,16,17,18)/t8-/m1/s1
InChIKeyKYKSQKZSJCRRSA-MRVPVSSYSA-N
XLogP0.93
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 176929284) is 2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1nc2nc(Br)[nH]n2c(=O)c1N1CCN[C@H](C)CC1.
What is the InChIKey of 2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KYKSQKZSJCRRSA-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H19BrN6O/c1-3-9-10(19-6-4-8(2)15-5-7-19)11(21)20-13(16-9)17-12(14)18-20/h8,15H,3-7H2,1-2H3,(H,16,17,18)/t8-/m1/s1.
What are the key properties of 2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 355.24 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-ethyl-6-[(5R)-5-methyl-1,4-diazepan-1-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 176929284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).