7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane

C13H20N4O — CID 167867544

IUPAC7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane
SMILESCOc1ccnc(N2CCN3CCCCC2C3)n1
InChIInChI=1S/C13H20N4O/c1-18-12-5-6-14-13(15-12)17-9-8-16-7-3-2-4-11(17)10-16/h5-6,11H,2-4,7-10H2,1H3
InChIKeyOXCMEUKNHZGUNC-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.16
Rot. Bonds2

About 7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane

7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane (PubChem CID 167867544) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane.

Molecular Properties

Compound Name7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane
PubChem CID167867544
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane
SMILESCOc1ccnc(N2CCN3CCCCC2C3)n1
InChIInChI=1S/C13H20N4O/c1-18-12-5-6-14-13(15-12)17-9-8-16-7-3-2-4-11(17)10-16/h5-6,11H,2-4,7-10H2,1H3
InChIKeyOXCMEUKNHZGUNC-UHFFFAOYSA-N
XLogP1.16
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane?
The IUPAC name of 7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane (CID 167867544) is 7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane.
What is the SMILES notation for 7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane?
The canonical SMILES for 7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane is COc1ccnc(N2CCN3CCCCC2C3)n1.
What is the InChIKey of 7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane?
The InChIKey is OXCMEUKNHZGUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-18-12-5-6-14-13(15-12)17-9-8-16-7-3-2-4-11(17)10-16/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane?
7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane has a molecular weight of 248.33 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane is sourced from PubChem (CID 167867544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).