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

C9H12F2N2O2 — CID 136842422

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C9H12F2N2O2/c1-6-4-9(14)13-8(12-6)2-3-15-5-7(10)11/h4,7H,2-3,5H2,1H3,(H,12,13,14)
InChIKeySOCSYEHXUXQZDI-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.90
Rot. Bonds5

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

2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136842422) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136842422
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C9H12F2N2O2/c1-6-4-9(14)13-8(12-6)2-3-15-5-7(10)11/h4,7H,2-3,5H2,1H3,(H,12,13,14)
InChIKeySOCSYEHXUXQZDI-UHFFFAOYSA-N
XLogP0.90
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.90
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-Ethyl-6-(trifluoromethyl)pyrimidin-4-ol
CID 135678130
2-propyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135678189
2-Tert-butyl-4-hydroxy-6-difluoromethyl-pyrimidine
CID 135685695
2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-ol
CID 135703842
2-Isopropyl-6-trifluoromethylpyrimidin-4-ol
CID 135753392
2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135828001
6-(difluoromethyl)-2-propylpyrimidin-4(3H)-one
CID 136146906
4-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288745
ethane;4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 145701868
2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160851596
2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one
CID 170640869
2-(1,2-difluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one
CID 170730423

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one (CID 136842422) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SOCSYEHXUXQZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-6-4-9(14)13-8(12-6)2-3-15-5-7(10)11/h4,7H,2-3,5H2,1H3,(H,12,13,14).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 218.20 g/mol, XLogP of 0.90, 5 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-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136842422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).