6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one

C11H16N4O — CID 139427171

IUPAC6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one
SMILESCn1cnc(N2CC3CNCC2C3)cc1=O
InChIInChI=1S/C11H16N4O/c1-14-7-13-10(3-11(14)16)15-6-8-2-9(15)5-12-4-8/h3,7-9,12H,2,4-6H2,1H3
InChIKeyBDXSXHMJXOVNEU-UHFFFAOYSA-N
MW220.28 g/mol
LogP-0.42
Rot. Bonds1

About 6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one

6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one (PubChem CID 139427171) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one
PubChem CID139427171
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one
SMILESCn1cnc(N2CC3CNCC2C3)cc1=O
InChIInChI=1S/C11H16N4O/c1-14-7-13-10(3-11(14)16)15-6-8-2-9(15)5-12-4-8/h3,7-9,12H,2,4-6H2,1H3
InChIKeyBDXSXHMJXOVNEU-UHFFFAOYSA-N
XLogP-0.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one?
The IUPAC name of 6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one (CID 139427171) is 6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one?
The canonical SMILES for 6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one is Cn1cnc(N2CC3CNCC2C3)cc1=O.
What is the InChIKey of 6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one?
The InChIKey is BDXSXHMJXOVNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-14-7-13-10(3-11(14)16)15-6-8-2-9(15)5-12-4-8/h3,7-9,12H,2,4-6H2,1H3.
What are the key properties of 6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one?
6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one has a molecular weight of 220.28 g/mol, XLogP of -0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 139427171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).