4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

C12H10F3N3O4 — CID 137298638

IUPAC4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESNc1cc(=O)[nH]c(-c2ccc(O)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9N3O2.C2HF3O2/c11-8-5-9(15)13-10(12-8)6-1-3-7(14)4-2-6;3-2(4,5)1(6)7/h1-5,14H,(H3,11,12,13,15);(H,6,7)
InChIKeySGFHZSWNMMJHDD-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.36
Rot. Bonds1

About 4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 137298638) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is 4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
PubChem CID137298638
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESNc1cc(=O)[nH]c(-c2ccc(O)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9N3O2.C2HF3O2/c11-8-5-9(15)13-10(12-8)6-1-3-7(14)4-2-6;3-2(4,5)1(6)7/h1-5,14H,(H3,11,12,13,15);(H,6,7)
InChIKeySGFHZSWNMMJHDD-UHFFFAOYSA-N
XLogP1.36
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (CID 137298638) is 4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is Nc1cc(=O)[nH]c(-c2ccc(O)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is SGFHZSWNMMJHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2.C2HF3O2/c11-8-5-9(15)13-10(12-8)6-1-3-7(14)4-2-6;3-2(4,5)1(6)7/h1-5,14H,(H3,11,12,13,15);(H,6,7).
What are the key properties of 4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 317.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-hydroxyphenyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137298638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).