(1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

C14H20N4O2 — CID 133130809

IUPAC(1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C14H20N4O2/c1-20-8-7-18-12-4-3-11(13(18)19)9-17(10-12)14-15-5-2-6-16-14/h2,5-6,11-12H,3-4,7-10H2,1H3/t11-,12+/m1/s1
InChIKeyOECOFPLPKQJHRV-NEPJUHHUSA-N
MW276.34 g/mol
LogP0.55
Rot. Bonds4

About (1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133130809) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133130809
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C14H20N4O2/c1-20-8-7-18-12-4-3-11(13(18)19)9-17(10-12)14-15-5-2-6-16-14/h2,5-6,11-12H,3-4,7-10H2,1H3/t11-,12+/m1/s1
InChIKeyOECOFPLPKQJHRV-NEPJUHHUSA-N
XLogP0.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133130809) is (1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@@H]2CC[C@H]1CN(c1ncccn1)C2.
What is the InChIKey of (1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is OECOFPLPKQJHRV-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-20-8-7-18-12-4-3-11(13(18)19)9-17(10-12)14-15-5-2-6-16-14/h2,5-6,11-12H,3-4,7-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of (1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 276.34 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133130809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).