2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane

C17H20BrN5 — CID 172900231

IUPAC2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCc1ncnc(N2CC3CC2CN3Cc2ccc(Br)cn2)c1C
InChIInChI=1S/C17H20BrN5/c1-11-12(2)20-10-21-17(11)23-9-15-5-16(23)8-22(15)7-14-4-3-13(18)6-19-14/h3-4,6,10,15-16H,5,7-9H2,1-2H3
InChIKeyXUDSTKTUWQLJFX-UHFFFAOYSA-N
MW374.29 g/mol
LogP2.71
Rot. Bonds3

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

2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 172900231) has the molecular formula C17H20BrN5 and a molecular weight of 374.29 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID172900231
Molecular FormulaC17H20BrN5
Molecular Weight374.29 g/mol
Exact Mass373.09
IUPAC Name2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCc1ncnc(N2CC3CC2CN3Cc2ccc(Br)cn2)c1C
InChIInChI=1S/C17H20BrN5/c1-11-12(2)20-10-21-17(11)23-9-15-5-16(23)8-22(15)7-14-4-3-13(18)6-19-14/h3-4,6,10,15-16H,5,7-9H2,1-2H3
InChIKeyXUDSTKTUWQLJFX-UHFFFAOYSA-N
XLogP2.71
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane (CID 172900231) is 2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane is Cc1ncnc(N2CC3CC2CN3Cc2ccc(Br)cn2)c1C.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is XUDSTKTUWQLJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5/c1-11-12(2)20-10-21-17(11)23-9-15-5-16(23)8-22(15)7-14-4-3-13(18)6-19-14/h3-4,6,10,15-16H,5,7-9H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 374.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 172900231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).