5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid

C10H12F3N3O3 — CID 161265806

IUPAC5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1c(C)ncc(N)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11N3O.C2HF3O2/c1-3-4-11-6(2)10-5-7(9)8(11)12;3-2(4,5)1(6)7/h3,5H,1,4,9H2,2H3;(H,6,7)
InChIKeyCOLWOZITKPQUIH-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.95
Rot. Bonds2

About 5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid

5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 161265806) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID161265806
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1c(C)ncc(N)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11N3O.C2HF3O2/c1-3-4-11-6(2)10-5-7(9)8(11)12;3-2(4,5)1(6)7/h3,5H,1,4,9H2,2H3;(H,6,7)
InChIKeyCOLWOZITKPQUIH-UHFFFAOYSA-N
XLogP0.95
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 161265806) is 5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid is C=CCn1c(C)ncc(N)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is COLWOZITKPQUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O.C2HF3O2/c1-3-4-11-6(2)10-5-7(9)8(11)12;3-2(4,5)1(6)7/h3,5H,1,4,9H2,2H3;(H,6,7).
What are the key properties of 5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 279.22 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-3-prop-2-enylpyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161265806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).