(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone

C13H17N3O2 — CID 171937619

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone
SMILESCN1C2COCC1CC(C(=O)c1cncnc1)C2
InChIInChI=1S/C13H17N3O2/c1-16-11-2-9(3-12(16)7-18-6-11)13(17)10-4-14-8-15-5-10/h4-5,8-9,11-12H,2-3,6-7H2,1H3
InChIKeyJBEAZFVYCIKXQH-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.77
Rot. Bonds2

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone (PubChem CID 171937619) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone
PubChem CID171937619
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone
SMILESCN1C2COCC1CC(C(=O)c1cncnc1)C2
InChIInChI=1S/C13H17N3O2/c1-16-11-2-9(3-12(16)7-18-6-11)13(17)10-4-14-8-15-5-10/h4-5,8-9,11-12H,2-3,6-7H2,1H3
InChIKeyJBEAZFVYCIKXQH-UHFFFAOYSA-N
XLogP0.77
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone (CID 171937619) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone is CN1C2COCC1CC(C(=O)c1cncnc1)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone?
The InChIKey is JBEAZFVYCIKXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16-11-2-9(3-12(16)7-18-6-11)13(17)10-4-14-8-15-5-10/h4-5,8-9,11-12H,2-3,6-7H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone has a molecular weight of 247.30 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone is sourced from PubChem (CID 171937619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).