6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid

C6H5F4N3O3 — CID 70576287

IUPAC6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1[nH]c(=O)ncc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H4FN3O.C2HF3O2/c5-2-1-7-4(9)8-3(2)6;3-2(4,5)1(6)7/h1H,(H3,6,7,8,9);(H,6,7)
InChIKeyMXNCAXJXMRRPAA-UHFFFAOYSA-N
MW243.12 g/mol
LogP0.12
Rot. Bonds

About 6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid

6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 70576287) has the molecular formula C6H5F4N3O3 and a molecular weight of 243.12 g/mol. Its IUPAC name is 6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID70576287
Molecular FormulaC6H5F4N3O3
Molecular Weight243.12 g/mol
Exact Mass243.03
IUPAC Name6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1[nH]c(=O)ncc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H4FN3O.C2HF3O2/c5-2-1-7-4(9)8-3(2)6;3-2(4,5)1(6)7/h1H,(H3,6,7,8,9);(H,6,7)
InChIKeyMXNCAXJXMRRPAA-UHFFFAOYSA-N
XLogP0.12
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid (CID 70576287) is 6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid is Nc1[nH]c(=O)ncc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is MXNCAXJXMRRPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FN3O.C2HF3O2/c5-2-1-7-4(9)8-3(2)6;3-2(4,5)1(6)7/h1H,(H3,6,7,8,9);(H,6,7).
What are the key properties of 6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 243.12 g/mol, XLogP of 0.12, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70576287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).