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

C13H14N4O2 — CID 171943389

IUPAC5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C(=O)C2CC3COCC(C2)N3)cn1
InChIInChI=1S/C13H14N4O2/c14-3-12-15-4-9(5-16-12)13(18)8-1-10-6-19-7-11(2-8)17-10/h4-5,8,10-11,17H,1-2,6-7H2
InChIKeyLYFWJFJBKLRPHL-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.30
Rot. Bonds2

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

5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile (PubChem CID 171943389) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile
PubChem CID171943389
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C(=O)C2CC3COCC(C2)N3)cn1
InChIInChI=1S/C13H14N4O2/c14-3-12-15-4-9(5-16-12)13(18)8-1-10-6-19-7-11(2-8)17-10/h4-5,8,10-11,17H,1-2,6-7H2
InChIKeyLYFWJFJBKLRPHL-UHFFFAOYSA-N
XLogP0.30
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile (CID 171943389) is 5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile is N#Cc1ncc(C(=O)C2CC3COCC(C2)N3)cn1.
What is the InChIKey of 5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile?
The InChIKey is LYFWJFJBKLRPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-3-12-15-4-9(5-16-12)13(18)8-1-10-6-19-7-11(2-8)17-10/h4-5,8,10-11,17H,1-2,6-7H2.
What are the key properties of 5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile?
5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 171943389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).