2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C13H16N4O — CID 113385067

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN1C2CCC1CC(c1ncc(C#N)c(=O)[nH]1)C2
InChIInChI=1S/C13H16N4O/c1-17-10-2-3-11(17)5-8(4-10)12-15-7-9(6-14)13(18)16-12/h7-8,10-11H,2-5H2,1H3,(H,15,16,18)
InChIKeyMMIMEYLWORPYSM-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.98
Rot. Bonds1

About 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 113385067) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID113385067
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN1C2CCC1CC(c1ncc(C#N)c(=O)[nH]1)C2
InChIInChI=1S/C13H16N4O/c1-17-10-2-3-11(17)5-8(4-10)12-15-7-9(6-14)13(18)16-12/h7-8,10-11H,2-5H2,1H3,(H,15,16,18)
InChIKeyMMIMEYLWORPYSM-UHFFFAOYSA-N
XLogP0.98
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680552
4-hydroxy-5-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680559
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680567
5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680568
5-(aminomethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 113385093
5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 114205198
4-amino-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923762
4-amino-5-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923763
4-amino-5-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923764
4,5-dimethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923769
2-ethyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974393
4-amino-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-propyl-1H-pyrimidin-6-one
CID 136995911

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 113385067) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is CN1C2CCC1CC(c1ncc(C#N)c(=O)[nH]1)C2.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is MMIMEYLWORPYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-17-10-2-3-11(17)5-8(4-10)12-15-7-9(6-14)13(18)16-12/h7-8,10-11H,2-5H2,1H3,(H,15,16,18).
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 244.30 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 113385067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).