1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole

C18H12BrN7O — CID 171535724

IUPAC1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole
SMILESCc1c(Br)c(-c2ncccn2)c2c(On3nnc4ccccc43)nccn12
InChIInChI=1S/C18H12BrN7O/c1-11-15(19)14(17-20-7-4-8-21-17)16-18(22-9-10-25(11)16)27-26-13-6-3-2-5-12(13)23-24-26/h2-10H,1H3
InChIKeyYFEWZFHBLKOXKZ-UHFFFAOYSA-N
MW422.25 g/mol
LogP3.45
Rot. Bonds3

About 1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole

1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole (PubChem CID 171535724) has the molecular formula C18H12BrN7O and a molecular weight of 422.25 g/mol. Its IUPAC name is 1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole.

Molecular Properties

Compound Name1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole
PubChem CID171535724
Molecular FormulaC18H12BrN7O
Molecular Weight422.25 g/mol
Exact Mass421.03
IUPAC Name1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole
SMILESCc1c(Br)c(-c2ncccn2)c2c(On3nnc4ccccc43)nccn12
InChIInChI=1S/C18H12BrN7O/c1-11-15(19)14(17-20-7-4-8-21-17)16-18(22-9-10-25(11)16)27-26-13-6-3-2-5-12(13)23-24-26/h2-10H,1H3
InChIKeyYFEWZFHBLKOXKZ-UHFFFAOYSA-N
XLogP3.45
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(benzotriazol-1-yloxy)-2-methylpyrido[3,4-b]pyrazine
CID 71295237
1-(benzotriazol-1-yloxy)-7-chloro-2,6-naphthyridine
CID 172600748
methane;1-methoxybenzotriazole
CID 161160564
1-[2-(benzotriazol-1-yloxy)pyrimidin-5-yl]oxybenzotriazole
CID 59246660
1-(4-methoxypyrimidin-2-yl)oxybenzotriazole
CID 67560438
2-(benzotriazol-1-yloxy)-5-bromopyrimidin-4-amine
CID 24750821
[3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate
CID 141226389
azanium 1-oxidobenzotriazole
CID 23118068
6-(benzotriazol-1-yloxy)-5-fluoro-N-(2-methylcyclohexyl)pyridine-3-carboxamide
CID 59246718
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
benzotriazol-1-yl(trimethyl)stannane
CID 165357783
1-[(4-bromophenyl)methoxy]benzotriazole
CID 2966833

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole?
The IUPAC name of 1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole (CID 171535724) is 1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole.
What is the SMILES notation for 1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole?
The canonical SMILES for 1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole is Cc1c(Br)c(-c2ncccn2)c2c(On3nnc4ccccc43)nccn12.
What is the InChIKey of 1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole?
The InChIKey is YFEWZFHBLKOXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN7O/c1-11-15(19)14(17-20-7-4-8-21-17)16-18(22-9-10-25(11)16)27-26-13-6-3-2-5-12(13)23-24-26/h2-10H,1H3.
What are the key properties of 1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole?
1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole has a molecular weight of 422.25 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-6-methyl-8-pyrimidin-2-ylpyrrolo[1,2-a]pyrazin-1-yl)oxybenzotriazole is sourced from PubChem (CID 171535724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).