5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine

C11H14BrN7 — CID 80843997

IUPAC5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(Br)c(N2CCn3cnnc3C2)n1
InChIInChI=1S/C11H14BrN7/c1-2-13-11-14-5-8(12)10(16-11)18-3-4-19-7-15-17-9(19)6-18/h5,7H,2-4,6H2,1H3,(H,13,14,16)
InChIKeyUBMNDMIIKHXKFY-UHFFFAOYSA-N
MW324.19 g/mol
LogP1.28
Rot. Bonds3

About 5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine

5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine (PubChem CID 80843997) has the molecular formula C11H14BrN7 and a molecular weight of 324.19 g/mol. Its IUPAC name is 5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine
PubChem CID80843997
Molecular FormulaC11H14BrN7
Molecular Weight324.19 g/mol
Exact Mass323.05
IUPAC Name5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(Br)c(N2CCn3cnnc3C2)n1
InChIInChI=1S/C11H14BrN7/c1-2-13-11-14-5-8(12)10(16-11)18-3-4-19-7-15-17-9(19)6-18/h5,7H,2-4,6H2,1H3,(H,13,14,16)
InChIKeyUBMNDMIIKHXKFY-UHFFFAOYSA-N
XLogP1.28
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine (CID 80843997) is 5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine is CCNc1ncc(Br)c(N2CCn3cnnc3C2)n1.
What is the InChIKey of 5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine?
The InChIKey is UBMNDMIIKHXKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN7/c1-2-13-11-14-5-8(12)10(16-11)18-3-4-19-7-15-17-9(19)6-18/h5,7H,2-4,6H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine?
5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine has a molecular weight of 324.19 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 80843997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).