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

C11H15F3N2O3 — CID 136842443

IUPAC5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCc1nc(CCOCC(F)(F)F)[nH]c(=O)c1CCO
InChIInChI=1S/C11H15F3N2O3/c1-7-8(2-4-17)10(18)16-9(15-7)3-5-19-6-11(12,13)14/h17H,2-6H2,1H3,(H,15,16,18)
InChIKeyARXDAVQJWLODBO-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.73
Rot. Bonds6

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

5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842443) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842443
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCc1nc(CCOCC(F)(F)F)[nH]c(=O)c1CCO
InChIInChI=1S/C11H15F3N2O3/c1-7-8(2-4-17)10(18)16-9(15-7)3-5-19-6-11(12,13)14/h17H,2-6H2,1H3,(H,15,16,18)
InChIKeyARXDAVQJWLODBO-UHFFFAOYSA-N
XLogP0.73
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.73
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 5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842443) is 5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is Cc1nc(CCOCC(F)(F)F)[nH]c(=O)c1CCO.
What is the InChIKey of 5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is ARXDAVQJWLODBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-7-8(2-4-17)10(18)16-9(15-7)3-5-19-6-11(12,13)14/h17H,2-6H2,1H3,(H,15,16,18).
What are the key properties of 5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 280.25 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).