4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C7H8F3N3O2 — CID 136890393

IUPAC4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)3-15-2-5-12-4(11)1-6(14)13-5/h1H,2-3H2,(H3,11,12,13,14)
InChIKeyAQIUCNOUGRXSLD-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.43
Rot. Bonds3

About 4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890393) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890393
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)3-15-2-5-12-4(11)1-6(14)13-5/h1H,2-3H2,(H3,11,12,13,14)
InChIKeyAQIUCNOUGRXSLD-UHFFFAOYSA-N
XLogP0.43
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-difluoroethoxy)-2-methyl-1H-pyrimidin-6-one
CID 103241905
2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473450
2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473451
4-hydroxy-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473467
4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473468
4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842412
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842413
4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890394
4-amino-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890395
4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402
4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890403
4-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890492

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890393) is 4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(COCC(F)(F)F)n1.
What is the InChIKey of 4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is AQIUCNOUGRXSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c8-7(9,10)3-15-2-5-12-4(11)1-6(14)13-5/h1H,2-3H2,(H3,11,12,13,14).
What are the key properties of 4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 223.15 g/mol, XLogP of 0.43, 3 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-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).