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

C12H18F2N2O2 — CID 136842475

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C12H18F2N2O2/c1-8(2)5-9-6-12(17)16-11(15-9)3-4-18-7-10(13)14/h6,8,10H,3-5,7H2,1-2H3,(H,15,16,17)
InChIKeyUXWFDYHKPPYPMA-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.79
Rot. Bonds7

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

2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one (PubChem CID 136842475) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
PubChem CID136842475
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C12H18F2N2O2/c1-8(2)5-9-6-12(17)16-11(15-9)3-4-18-7-10(13)14/h6,8,10H,3-5,7H2,1-2H3,(H,15,16,17)
InChIKeyUXWFDYHKPPYPMA-UHFFFAOYSA-N
XLogP1.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.79
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-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 170351964
4-cyclopropyl-2-(1,1-difluoroethyl)-1H-pyrimidin-6-one
CID 170352103
4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135975532
4-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055371
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-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288750
4-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288752
4-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288772
4-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136298745
4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136298871
4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802854

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one (CID 136842475) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one is CC(C)Cc1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The InChIKey is UXWFDYHKPPYPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2/c1-8(2)5-9-6-12(17)16-11(15-9)3-4-18-7-10(13)14/h6,8,10H,3-5,7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one has a molecular weight of 260.28 g/mol, XLogP of 1.79, 7 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-(2-methylpropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).