5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione

C9H12F3N3O3 — CID 55238048

IUPAC5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
SMILESCn1cc(N)c(=O)n(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O3/c1-14-4-6(13)7(16)15(8(14)17)2-3-18-5-9(10,11)12/h4H,2-3,5,13H2,1H3
InChIKeyGACPVNPMMYVXBT-UHFFFAOYSA-N
MW267.21 g/mol
LogP-0.29
Rot. Bonds4

About 5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione

5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione (PubChem CID 55238048) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
PubChem CID55238048
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
SMILESCn1cc(N)c(=O)n(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O3/c1-14-4-6(13)7(16)15(8(14)17)2-3-18-5-9(10,11)12/h4H,2-3,5,13H2,1H3
InChIKeyGACPVNPMMYVXBT-UHFFFAOYSA-N
XLogP-0.29
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione (CID 55238048) is 5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione is Cn1cc(N)c(=O)n(CCOCC(F)(F)F)c1=O.
What is the InChIKey of 5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The InChIKey is GACPVNPMMYVXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-14-4-6(13)7(16)15(8(14)17)2-3-18-5-9(10,11)12/h4H,2-3,5,13H2,1H3.
What are the key properties of 5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione has a molecular weight of 267.21 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55238048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).