5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C9H8F3N5O3 — CID 121209369

IUPAC5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESNCc1nc(-c2cn(CC(F)(F)F)c(=O)[nH]c2=O)no1
InChIInChI=1S/C9H8F3N5O3/c10-9(11,12)3-17-2-4(7(18)15-8(17)19)6-14-5(1-13)20-16-6/h2H,1,3,13H2,(H,15,18,19)
InChIKeyCNHDGNVYEXIOHV-UHFFFAOYSA-N
MW291.19 g/mol
LogP-0.39
Rot. Bonds3

About 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 121209369) has the molecular formula C9H8F3N5O3 and a molecular weight of 291.19 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID121209369
Molecular FormulaC9H8F3N5O3
Molecular Weight291.19 g/mol
Exact Mass291.06
IUPAC Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESNCc1nc(-c2cn(CC(F)(F)F)c(=O)[nH]c2=O)no1
InChIInChI=1S/C9H8F3N5O3/c10-9(11,12)3-17-2-4(7(18)15-8(17)19)6-14-5(1-13)20-16-6/h2H,1,3,13H2,(H,15,18,19)
InChIKeyCNHDGNVYEXIOHV-UHFFFAOYSA-N
XLogP-0.39
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 121209369) is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is NCc1nc(-c2cn(CC(F)(F)F)c(=O)[nH]c2=O)no1.
What is the InChIKey of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is CNHDGNVYEXIOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O3/c10-9(11,12)3-17-2-4(7(18)15-8(17)19)6-14-5(1-13)20-16-6/h2H,1,3,13H2,(H,15,18,19).
What are the key properties of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 291.19 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 121209369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).