2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C15H24N2O2 — CID 136997664

IUPAC2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCCCC(OCC)c1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C15H24N2O2/c1-3-8-13(19-4-2)14-16-12-10-7-5-6-9-11(12)15(18)17-14/h13H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyGAKAKPXYPUYTJL-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.92
Rot. Bonds5

About 2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 136997664) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID136997664
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCCCC(OCC)c1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C15H24N2O2/c1-3-8-13(19-4-2)14-16-12-10-7-5-6-9-11(12)15(18)17-14/h13H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyGAKAKPXYPUYTJL-UHFFFAOYSA-N
XLogP2.92
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 136997664) is 2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is CCCC(OCC)c1nc2c(c(=O)[nH]1)CCCCC2.
What is the InChIKey of 2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is GAKAKPXYPUYTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-3-8-13(19-4-2)14-16-12-10-7-5-6-9-11(12)15(18)17-14/h13H,3-10H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 264.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 136997664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).