2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane

C9H12N4 — CID 22573910

IUPAC2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESc1ncc(N2CC3CC2CN3)cn1
InChIInChI=1S/C9H12N4/c1-7-5-13(8(1)4-12-7)9-2-10-6-11-3-9/h2-3,6-8,12H,1,4-5H2
InChIKeyXWJMSESMIIBXEB-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.03
Rot. Bonds1

About 2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane

2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 22573910) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID22573910
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESc1ncc(N2CC3CC2CN3)cn1
InChIInChI=1S/C9H12N4/c1-7-5-13(8(1)4-12-7)9-2-10-6-11-3-9/h2-3,6-8,12H,1,4-5H2
InChIKeyXWJMSESMIIBXEB-UHFFFAOYSA-N
XLogP0.03
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane (CID 22573910) is 2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane is c1ncc(N2CC3CC2CN3)cn1.
What is the InChIKey of 2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is XWJMSESMIIBXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-7-5-13(8(1)4-12-7)9-2-10-6-11-3-9/h2-3,6-8,12H,1,4-5H2.
What are the key properties of 2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane?
2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 176.22 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 22573910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).