1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C13H15F3N4O3 — CID 146144074

IUPAC1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)Cc1noc(Cn2c(=O)c(C(F)(F)F)cn(C)c2=O)n1
InChIInChI=1S/C13H15F3N4O3/c1-7(2)4-9-17-10(23-18-9)6-20-11(21)8(13(14,15)16)5-19(3)12(20)22/h5,7H,4,6H2,1-3H3
InChIKeyRRFMBLFNPQYWDO-UHFFFAOYSA-N
MW332.28 g/mol
LogP1.20
Rot. Bonds4

About 1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione

1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 146144074) has the molecular formula C13H15F3N4O3 and a molecular weight of 332.28 g/mol. Its IUPAC name is 1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID146144074
Molecular FormulaC13H15F3N4O3
Molecular Weight332.28 g/mol
Exact Mass332.11
IUPAC Name1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)Cc1noc(Cn2c(=O)c(C(F)(F)F)cn(C)c2=O)n1
InChIInChI=1S/C13H15F3N4O3/c1-7(2)4-9-17-10(23-18-9)6-20-11(21)8(13(14,15)16)5-19(3)12(20)22/h5,7H,4,6H2,1-3H3
InChIKeyRRFMBLFNPQYWDO-UHFFFAOYSA-N
XLogP1.20
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 146144074) is 1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione is CC(C)Cc1noc(Cn2c(=O)c(C(F)(F)F)cn(C)c2=O)n1.
What is the InChIKey of 1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is RRFMBLFNPQYWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O3/c1-7(2)4-9-17-10(23-18-9)6-20-11(21)8(13(14,15)16)5-19(3)12(20)22/h5,7H,4,6H2,1-3H3.
What are the key properties of 1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 332.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 146144074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).