1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid

C6H5F3N2O3 — CID 69498359

IUPAC1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1nccc[nH]1
InChIInChI=1S/C4H4N2O.C2HF3O2/c7-4-5-2-1-3-6-4;3-2(4,5)1(6)7/h1-3H,(H,5,6,7);(H,6,7)
InChIKeyZMVZJXBCFUINGL-UHFFFAOYSA-N
MW210.11 g/mol
LogP0.40
Rot. Bonds

About 1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid

1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 69498359) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID69498359
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Name1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1nccc[nH]1
InChIInChI=1S/C4H4N2O.C2HF3O2/c7-4-5-2-1-3-6-4;3-2(4,5)1(6)7/h1-3H,(H,5,6,7);(H,6,7)
InChIKeyZMVZJXBCFUINGL-UHFFFAOYSA-N
XLogP0.40
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid (CID 69498359) is 1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1nccc[nH]1.
What is the InChIKey of 1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZMVZJXBCFUINGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O.C2HF3O2/c7-4-5-2-1-3-6-4;3-2(4,5)1(6)7/h1-3H,(H,5,6,7);(H,6,7).
What are the key properties of 1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 210.11 g/mol, XLogP of 0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69498359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).