4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one

C13H20N4O — CID 136956725

IUPAC4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCN1C2CCCC1CC(Nc1cc(=O)[nH]cn1)C2
InChIInChI=1S/C13H20N4O/c1-17-10-3-2-4-11(17)6-9(5-10)16-12-7-13(18)15-8-14-12/h7-11H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyQOPVKTNNZPPRQK-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.20
Rot. Bonds2

About 4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one

4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136956725) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136956725
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCN1C2CCCC1CC(Nc1cc(=O)[nH]cn1)C2
InChIInChI=1S/C13H20N4O/c1-17-10-3-2-4-11(17)6-9(5-10)16-12-7-13(18)15-8-14-12/h7-11H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyQOPVKTNNZPPRQK-UHFFFAOYSA-N
XLogP1.20
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one (CID 136956725) is 4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one is CN1C2CCCC1CC(Nc1cc(=O)[nH]cn1)C2.
What is the InChIKey of 4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is QOPVKTNNZPPRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-17-10-3-2-4-11(17)6-9(5-10)16-12-7-13(18)15-8-14-12/h7-11H,2-6H2,1H3,(H2,14,15,16,18).
What are the key properties of 4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one?
4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 248.33 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).