5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one

C13H21BrN2O2 — CID 136997757

IUPAC5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(C(CCC)OCC)[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN2O2/c1-4-7-9-11(14)13(17)16-12(15-9)10(8-5-2)18-6-3/h10H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyNAYAHVVOWNHMCM-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.36
Rot. Bonds7

About 5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one

5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one (PubChem CID 136997757) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one
PubChem CID136997757
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(C(CCC)OCC)[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN2O2/c1-4-7-9-11(14)13(17)16-12(15-9)10(8-5-2)18-6-3/h10H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyNAYAHVVOWNHMCM-UHFFFAOYSA-N
XLogP3.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one (CID 136997757) is 5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one is CCCc1nc(C(CCC)OCC)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is NAYAHVVOWNHMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-4-7-9-11(14)13(17)16-12(15-9)10(8-5-2)18-6-3/h10H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one?
5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 317.23 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136997757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).