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

C9H12F3N3O2 — CID 103151252

IUPAC5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESNCc1cnc(CCOCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)5-17-2-1-7-14-4-6(3-13)8(16)15-7/h4H,1-3,5,13H2,(H,14,15,16)
InChIKeyVHMCCOZPALHKGS-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.35
Rot. Bonds5

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

5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 103151252) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID103151252
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESNCc1cnc(CCOCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)5-17-2-1-7-14-4-6(3-13)8(16)15-7/h4H,1-3,5,13H2,(H,14,15,16)
InChIKeyVHMCCOZPALHKGS-UHFFFAOYSA-N
XLogP0.35
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.35
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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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146592
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146593
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 103146646
5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146647
2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 103151250
5-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151251
5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103477020
5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103477021
5-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 104189956
5-(aminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 104189962
6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carbonitrile
CID 113781255
5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 114204897

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 103151252) is 5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is NCc1cnc(CCOCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is VHMCCOZPALHKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c10-9(11,12)5-17-2-1-7-14-4-6(3-13)8(16)15-7/h4H,1-3,5,13H2,(H,14,15,16).
What are the key properties of 5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 251.21 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 103151252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).