4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

C13H11F3N2O5 — CID 137298641

IUPAC4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESCc1c(O)nc(-c2ccc(O)cc2)[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H10N2O3.C2HF3O2/c1-6-10(15)12-9(13-11(6)16)7-2-4-8(14)5-3-7;3-2(4,5)1(6)7/h2-5,14H,1H3,(H2,12,13,15,16);(H,6,7)
InChIKeyVZMXVPMAQNZSCQ-UHFFFAOYSA-N
MW332.23 g/mol
LogP1.79
Rot. Bonds1

About 4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 137298641) has the molecular formula C13H11F3N2O5 and a molecular weight of 332.23 g/mol. Its IUPAC name is 4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
PubChem CID137298641
Molecular FormulaC13H11F3N2O5
Molecular Weight332.23 g/mol
Exact Mass332.06
IUPAC Name4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESCc1c(O)nc(-c2ccc(O)cc2)[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H10N2O3.C2HF3O2/c1-6-10(15)12-9(13-11(6)16)7-2-4-8(14)5-3-7;3-2(4,5)1(6)7/h2-5,14H,1H3,(H2,12,13,15,16);(H,6,7)
InChIKeyVZMXVPMAQNZSCQ-UHFFFAOYSA-N
XLogP1.79
TPSA123.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (CID 137298641) is 4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is Cc1c(O)nc(-c2ccc(O)cc2)[nH]c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is VZMXVPMAQNZSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3.C2HF3O2/c1-6-10(15)12-9(13-11(6)16)7-2-4-8(14)5-3-7;3-2(4,5)1(6)7/h2-5,14H,1H3,(H2,12,13,15,16);(H,6,7).
What are the key properties of 4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 332.23 g/mol, XLogP of 1.79, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-hydroxyphenyl)-5-methyl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137298641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).