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

C9H12F2N2O3 — CID 103146608

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C9H12F2N2O3/c1-5-8(14)12-7(13-9(5)15)2-3-16-4-6(10)11/h6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyKPIFBMUGBFLTGD-UHFFFAOYSA-N
MW234.20 g/mol
LogP0.61
Rot. Bonds5

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

2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one (PubChem CID 103146608) has the molecular formula C9H12F2N2O3 and a molecular weight of 234.20 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
PubChem CID103146608
Molecular FormulaC9H12F2N2O3
Molecular Weight234.20 g/mol
Exact Mass234.08
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C9H12F2N2O3/c1-5-8(14)12-7(13-9(5)15)2-3-16-4-6(10)11/h6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyKPIFBMUGBFLTGD-UHFFFAOYSA-N
XLogP0.61
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one (CID 103146608) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one is Cc1c(O)nc(CCOCC(F)F)[nH]c1=O.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The InChIKey is KPIFBMUGBFLTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O3/c1-5-8(14)12-7(13-9(5)15)2-3-16-4-6(10)11/h6H,2-4H2,1H3,(H2,12,13,14,15).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one has a molecular weight of 234.20 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 103146608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).