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

C11H16F2N2O2 — CID 136842424

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C11H16F2N2O2/c1-2-3-8-6-11(16)15-10(14-8)4-5-17-7-9(12)13/h6,9H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyDWRMJXZYXFMCAJ-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.55
Rot. Bonds7

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

2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 136842424) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID136842424
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C11H16F2N2O2/c1-2-3-8-6-11(16)15-10(14-8)4-5-17-7-9(12)13/h6,9H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyDWRMJXZYXFMCAJ-UHFFFAOYSA-N
XLogP1.55
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.55
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

2,6-Dipropyl-3,4-dihydropyrimidin-4-one
CID 135966776
6-(1-fluoroethyl)-2-propylpyrimidin-4(3H)-one
CID 136146841
2-(1,1-difluoroethyl)-4-ethyl-1H-pyrimidin-6-one
CID 170577109
4-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055371
4-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055373
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-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288749
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one (CID 136842424) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is DWRMJXZYXFMCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-2-3-8-6-11(16)15-10(14-8)4-5-17-7-9(12)13/h6,9H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 246.26 g/mol, XLogP of 1.55, 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-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136842424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).