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

C11H17F2N3O2 — CID 136999737

IUPAC4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCOCC(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-7(2)11-15-9(5-10(17)16-11)14-3-4-18-6-8(12)13/h5,7-8H,3-4,6H2,1-2H3,(H2,14,15,16,17)
InChIKeyHYCHRBOSUBIAJY-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.59
Rot. Bonds7

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

4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136999737) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136999737
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCOCC(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-7(2)11-15-9(5-10(17)16-11)14-3-4-18-6-8(12)13/h5,7-8H,3-4,6H2,1-2H3,(H2,14,15,16,17)
InChIKeyHYCHRBOSUBIAJY-UHFFFAOYSA-N
XLogP1.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-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 4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136999737) is 4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCCOCC(F)F)cc(=O)[nH]1.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is HYCHRBOSUBIAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-7(2)11-15-9(5-10(17)16-11)14-3-4-18-6-8(12)13/h5,7-8H,3-4,6H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 261.27 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136999737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).