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

C13H19BrN6O — CID 178087599

IUPAC2-bromo-5-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1nc2nc(Br)[nH]n2c(=O)c1N1CCCN(C)CC1
InChIInChI=1S/C13H19BrN6O/c1-3-9-10(19-6-4-5-18(2)7-8-19)11(21)20-13(15-9)16-12(14)17-20/h3-8H2,1-2H3,(H,15,16,17)
InChIKeyBNPFFYPTMBEDRG-UHFFFAOYSA-N
MW355.24 g/mol
LogP0.88
Rot. Bonds2

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

2-bromo-5-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 178087599) has the molecular formula C13H19BrN6O and a molecular weight of 355.24 g/mol. Its IUPAC name is 2-bromo-5-ethyl-6-(4-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-(4-methyl-1,4-diazepan-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID178087599
Molecular FormulaC13H19BrN6O
Molecular Weight355.24 g/mol
Exact Mass354.08
IUPAC Name2-bromo-5-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1nc2nc(Br)[nH]n2c(=O)c1N1CCCN(C)CC1
InChIInChI=1S/C13H19BrN6O/c1-3-9-10(19-6-4-5-18(2)7-8-19)11(21)20-13(15-9)16-12(14)17-20/h3-8H2,1-2H3,(H,15,16,17)
InChIKeyBNPFFYPTMBEDRG-UHFFFAOYSA-N
XLogP0.88
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-ethyl-6-(4-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-(4-methyl-1,4-diazepan-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 178087599) is 2-bromo-5-ethyl-6-(4-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-(4-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-(4-methyl-1,4-diazepan-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1nc2nc(Br)[nH]n2c(=O)c1N1CCCN(C)CC1.
What is the InChIKey of 2-bromo-5-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BNPFFYPTMBEDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN6O/c1-3-9-10(19-6-4-5-18(2)7-8-19)11(21)20-13(15-9)16-12(14)17-20/h3-8H2,1-2H3,(H,15,16,17).
What are the key properties of 2-bromo-5-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-bromo-5-ethyl-6-(4-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 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 178087599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).