4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

C14H21N3O — CID 136923767

IUPAC4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(C2CC3CCC(C2)N3C)n1
InChIInChI=1S/C14H21N3O/c1-3-10-8-13(18)16-14(15-10)9-6-11-4-5-12(7-9)17(11)2/h8-9,11-12H,3-7H2,1-2H3,(H,15,16,18)
InChIKeyXCCVJIGGZVUMNC-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.67
Rot. Bonds2

About 4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (PubChem CID 136923767) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
PubChem CID136923767
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(C2CC3CCC(C2)N3C)n1
InChIInChI=1S/C14H21N3O/c1-3-10-8-13(18)16-14(15-10)9-6-11-4-5-12(7-9)17(11)2/h8-9,11-12H,3-7H2,1-2H3,(H,15,16,18)
InChIKeyXCCVJIGGZVUMNC-UHFFFAOYSA-N
XLogP1.67
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (CID 136923767) is 4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(C2CC3CCC(C2)N3C)n1.
What is the InChIKey of 4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is XCCVJIGGZVUMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-10-8-13(18)16-14(15-10)9-6-11-4-5-12(7-9)17(11)2/h8-9,11-12H,3-7H2,1-2H3,(H,15,16,18).
What are the key properties of 4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 247.34 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136923767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).