2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one

C11H16F3N3O2 — CID 136975765

IUPAC2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCOCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H16F3N3O2/c1-7(2)10-16-8(5-9(18)17-10)15-3-4-19-6-11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H2,15,16,17,18)
InChIKeyIUSCAZVXASNERN-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.88
Rot. Bonds6

About 2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one

2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136975765) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID136975765
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCOCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H16F3N3O2/c1-7(2)10-16-8(5-9(18)17-10)15-3-4-19-6-11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H2,15,16,17,18)
InChIKeyIUSCAZVXASNERN-UHFFFAOYSA-N
XLogP1.88
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (CID 136975765) is 2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is CC(C)c1nc(NCCOCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is IUSCAZVXASNERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-7(2)10-16-8(5-9(18)17-10)15-3-4-19-6-11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 279.26 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).