1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione

C11H13F3N4O2 — CID 166437569

IUPAC1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione
SMILESC=C(C1=NC2C(C(=O)N(C)C(=O)N2C)N1C)C(F)(F)F
InChIInChI=1S/C11H13F3N4O2/c1-5(11(12,13)14)7-15-8-6(16(7)2)9(19)18(4)10(20)17(8)3/h6,8H,1H2,2-4H3
InChIKeyTYRRGVORMRBJCS-UHFFFAOYSA-N
MW290.25 g/mol
LogP0.67
Rot. Bonds1

About 1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione

1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 166437569) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione
PubChem CID166437569
Molecular FormulaC11H13F3N4O2
Molecular Weight290.25 g/mol
Exact Mass290.10
IUPAC Name1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione
SMILESC=C(C1=NC2C(C(=O)N(C)C(=O)N2C)N1C)C(F)(F)F
InChIInChI=1S/C11H13F3N4O2/c1-5(11(12,13)14)7-15-8-6(16(7)2)9(19)18(4)10(20)17(8)3/h6,8H,1H2,2-4H3
InChIKeyTYRRGVORMRBJCS-UHFFFAOYSA-N
XLogP0.67
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione (CID 166437569) is 1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione is C=C(C1=NC2C(C(=O)N(C)C(=O)N2C)N1C)C(F)(F)F.
What is the InChIKey of 1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is TYRRGVORMRBJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c1-5(11(12,13)14)7-15-8-6(16(7)2)9(19)18(4)10(20)17(8)3/h6,8H,1H2,2-4H3.
What are the key properties of 1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione?
1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 290.25 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 166437569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).