4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one

C12H18F2N2O2 — CID 136842426

IUPAC4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C12H18F2N2O2/c1-12(2,3)8-6-11(17)16-10(15-8)4-5-18-7-9(13)14/h6,9H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyJOVUDGPVLGQKGI-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.89
Rot. Bonds5

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

4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842426) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842426
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Name4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C12H18F2N2O2/c1-12(2,3)8-6-11(17)16-10(15-8)4-5-18-7-9(13)14/h6,9H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyJOVUDGPVLGQKGI-UHFFFAOYSA-N
XLogP1.89
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.89
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 4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842426) is 4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is CC(C)(C)c1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is JOVUDGPVLGQKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2/c1-12(2,3)8-6-11(17)16-10(15-8)4-5-18-7-9(13)14/h6,9H,4-5,7H2,1-3H3,(H,15,16,17).
What are the key properties of 4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 260.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).