1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane

C11H16N4 — CID 175814441

IUPAC1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCc1ncnc(C23CNC(CN2)C3)c1C
InChIInChI=1S/C11H16N4/c1-7-8(2)13-6-14-10(7)11-3-9(4-15-11)12-5-11/h6,9,12,15H,3-5H2,1-2H3
InChIKeyCLJTYOAGJGXTKT-UHFFFAOYSA-N
MW204.28 g/mol
LogP0.25
Rot. Bonds1

About 1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane

1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 175814441) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is 1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID175814441
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC Name1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCc1ncnc(C23CNC(CN2)C3)c1C
InChIInChI=1S/C11H16N4/c1-7-8(2)13-6-14-10(7)11-3-9(4-15-11)12-5-11/h6,9,12,15H,3-5H2,1-2H3
InChIKeyCLJTYOAGJGXTKT-UHFFFAOYSA-N
XLogP0.25
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane (CID 175814441) is 1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane is Cc1ncnc(C23CNC(CN2)C3)c1C.
What is the InChIKey of 1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is CLJTYOAGJGXTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4/c1-7-8(2)13-6-14-10(7)11-3-9(4-15-11)12-5-11/h6,9,12,15H,3-5H2,1-2H3.
What are the key properties of 1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 204.28 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 175814441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).