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

C8H10F3N3O2 — CID 136842412

IUPAC4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)4-16-2-1-6-13-5(12)3-7(15)14-6/h3H,1-2,4H2,(H3,12,13,14,15)
InChIKeyRAIUYVBDLHANCX-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.47
Rot. Bonds4

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

4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842412) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842412
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)4-16-2-1-6-13-5(12)3-7(15)14-6/h3H,1-2,4H2,(H3,12,13,14,15)
InChIKeyRAIUYVBDLHANCX-UHFFFAOYSA-N
XLogP0.47
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.47
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-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one
CID 14801498
4-(2,2-difluoropropoxy)-2-methyl-1H-pyrimidin-6-one
CID 157879767
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]-4-hydroxy-1H-pyrimidin-6-one
CID 103146606
4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146607
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 103146621
4-hydroxy-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146622
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-methyl-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240403
2-ethyl-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240404

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842412) is 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is RAIUYVBDLHANCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c9-8(10,11)4-16-2-1-6-13-5(12)3-7(15)14-6/h3H,1-2,4H2,(H3,12,13,14,15).
What are the key properties of 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 237.18 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).