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

C9H11F3N2O2 — CID 136842444

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1F
InChIInChI=1S/C9H11F3N2O2/c1-5-8(12)9(15)14-7(13-5)2-3-16-4-6(10)11/h6H,2-4H2,1H3,(H,13,14,15)
InChIKeyNTQHHZFUCZJDRL-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.04
Rot. Bonds5

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

2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one (PubChem CID 136842444) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
PubChem CID136842444
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1F
InChIInChI=1S/C9H11F3N2O2/c1-5-8(12)9(15)14-7(13-5)2-3-16-4-6(10)11/h6H,2-4H2,1H3,(H,13,14,15)
InChIKeyNTQHHZFUCZJDRL-UHFFFAOYSA-N
XLogP1.04
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one (CID 136842444) is 2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one is Cc1nc(CCOCC(F)F)[nH]c(=O)c1F.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NTQHHZFUCZJDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5-8(12)9(15)14-7(13-5)2-3-16-4-6(10)11/h6H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one has a molecular weight of 236.19 g/mol, XLogP of 1.04, 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]-5-fluoro-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136842444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).