2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one

C11H16F2N2O2 — CID 136842440

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(CCOCC(F)F)[nH]c(=O)c1C
InChIInChI=1S/C11H16F2N2O2/c1-3-8-7(2)11(16)15-10(14-8)4-5-17-6-9(12)13/h9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyJMMSQQVFWZDDBR-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.46
Rot. Bonds6

About 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one

2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 136842440) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one
PubChem CID136842440
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(CCOCC(F)F)[nH]c(=O)c1C
InChIInChI=1S/C11H16F2N2O2/c1-3-8-7(2)11(16)15-10(14-8)4-5-17-6-9(12)13/h9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyJMMSQQVFWZDDBR-UHFFFAOYSA-N
XLogP1.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one (CID 136842440) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one is CCc1nc(CCOCC(F)F)[nH]c(=O)c1C.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is JMMSQQVFWZDDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-3-8-7(2)11(16)15-10(14-8)4-5-17-6-9(12)13/h9H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 246.26 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136842440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).