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

C10H13F3N2O2 — CID 137012980

IUPAC4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-2-7-5-9(16)15-8(14-7)3-4-17-6-10(11,12)13/h5H,2-4,6H2,1H3,(H,14,15,16)
InChIKeyXROFTYYVZGTFLH-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.45
Rot. Bonds5

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

4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 137012980) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID137012980
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-2-7-5-9(16)15-8(14-7)3-4-17-6-10(11,12)13/h5H,2-4,6H2,1H3,(H,14,15,16)
InChIKeyXROFTYYVZGTFLH-UHFFFAOYSA-N
XLogP1.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.45
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

6-(1-fluoroethyl)-2-propylpyrimidin-4(3H)-one
CID 136146841
2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 170351964
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-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055372
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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 137012980) is 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is XROFTYYVZGTFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-2-7-5-9(16)15-8(14-7)3-4-17-6-10(11,12)13/h5H,2-4,6H2,1H3,(H,14,15,16).
What are the key properties of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 250.22 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137012980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).