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

C8H10F3N3O2 — CID 136956681

IUPAC4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCOCC(F)(F)F)nc[nH]1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)4-16-2-1-12-6-3-7(15)14-5-13-6/h3,5H,1-2,4H2,(H2,12,13,14,15)
InChIKeyQZSRNEDVKMTXHV-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.76
Rot. Bonds5

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

4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136956681) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID136956681
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCOCC(F)(F)F)nc[nH]1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)4-16-2-1-12-6-3-7(15)14-5-13-6/h3,5H,1-2,4H2,(H2,12,13,14,15)
InChIKeyQZSRNEDVKMTXHV-UHFFFAOYSA-N
XLogP0.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.76
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

6-Morpholinopyrimidin-4-ol
CID 136128233
2-fluoro-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 153909156
4-[2-(fluoromethyl)morpholin-4-yl]-1H-pyrimidin-6-one
CID 157738230
2-[(2-Methoxyethyl)amino]-6-(trifluoromethyl)pyrimidin-4-ol
CID 136388284
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737797
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737804
4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790769
4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790780
4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 136896828
4-[2-(2,2-difluoroethoxy)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136896829
5-amino-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896830
5-chloro-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896832

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (CID 136956681) is 4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is O=c1cc(NCCOCC(F)(F)F)nc[nH]1.
What is the InChIKey of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is QZSRNEDVKMTXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c9-8(10,11)4-16-2-1-12-6-3-7(15)14-5-13-6/h3,5H,1-2,4H2,(H2,12,13,14,15).
What are the key properties of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 237.18 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).