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

C10H14F2N2O3 — CID 136842435

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C10H14F2N2O3/c1-16-5-7-4-10(15)14-9(13-7)2-3-17-6-8(11)12/h4,8H,2-3,5-6H2,1H3,(H,13,14,15)
InChIKeyOLIOFNNKIIDAPE-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.74
Rot. Bonds7

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

2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136842435) has the molecular formula C10H14F2N2O3 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID136842435
Molecular FormulaC10H14F2N2O3
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C10H14F2N2O3/c1-16-5-7-4-10(15)14-9(13-7)2-3-17-6-8(11)12/h4,8H,2-3,5-6H2,1H3,(H,13,14,15)
InChIKeyOLIOFNNKIIDAPE-UHFFFAOYSA-N
XLogP0.74
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
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-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 136842435) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is OLIOFNNKIIDAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3/c1-16-5-7-4-10(15)14-9(13-7)2-3-17-6-8(11)12/h4,8H,2-3,5-6H2,1H3,(H,13,14,15).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 248.23 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).