5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile

C14H16N4O2 — CID 171943390

IUPAC5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile
SMILESCN1C2COCC1CC(C(=O)c1cnc(C#N)nc1)C2
InChIInChI=1S/C14H16N4O2/c1-18-11-2-9(3-12(18)8-20-7-11)14(19)10-5-16-13(4-15)17-6-10/h5-6,9,11-12H,2-3,7-8H2,1H3
InChIKeyCNVWSRQWHJGQNZ-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.64
Rot. Bonds2

About 5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile

5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile (PubChem CID 171943390) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile
PubChem CID171943390
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile
SMILESCN1C2COCC1CC(C(=O)c1cnc(C#N)nc1)C2
InChIInChI=1S/C14H16N4O2/c1-18-11-2-9(3-12(18)8-20-7-11)14(19)10-5-16-13(4-15)17-6-10/h5-6,9,11-12H,2-3,7-8H2,1H3
InChIKeyCNVWSRQWHJGQNZ-UHFFFAOYSA-N
XLogP0.64
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile (CID 171943390) is 5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile is CN1C2COCC1CC(C(=O)c1cnc(C#N)nc1)C2.
What is the InChIKey of 5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile?
The InChIKey is CNVWSRQWHJGQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-18-11-2-9(3-12(18)8-20-7-11)14(19)10-5-16-13(4-15)17-6-10/h5-6,9,11-12H,2-3,7-8H2,1H3.
What are the key properties of 5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile?
5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile has a molecular weight of 272.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 171943390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).