2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one

C11H16F2N2O2 — CID 136842429

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C11H16F2N2O2/c1-7(2)8-5-11(16)15-10(14-8)3-4-17-6-9(12)13/h5,7,9H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyYTOJAIDUMKYKIS-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.72
Rot. Bonds6

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

2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136842429) 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-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136842429
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C11H16F2N2O2/c1-7(2)8-5-11(16)15-10(14-8)3-4-17-6-9(12)13/h5,7,9H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyYTOJAIDUMKYKIS-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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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Related Compounds

2,6-di(propan-2-yl)pyrimidin-4(3H)-one
CID 135631190
4-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288750
2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 170351964
2-(1,1-difluoroethyl)-4-ethyl-1H-pyrimidin-6-one
CID 170577109
4-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 135973720
4-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055371
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055372
4-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055373
4-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055374
4-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288746
4-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288749
4-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288752

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one (CID 136842429) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is YTOJAIDUMKYKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-7(2)8-5-11(16)15-10(14-8)3-4-17-6-9(12)13/h5,7,9H,3-4,6H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 246.26 g/mol, XLogP of 1.72, 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136842429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).