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

C12H18F3N3O3 — CID 63799939

IUPAC5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
SMILESCCCn1cc(N)c(=O)n(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C12H18F3N3O3/c1-2-4-17-7-9(16)10(19)18(11(17)20)5-3-6-21-8-12(13,14)15/h7H,2-6,8,16H2,1H3
InChIKeyLYFWSNCGFWCPOE-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.97
Rot. Bonds7

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

5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione (PubChem CID 63799939) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
PubChem CID63799939
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
SMILESCCCn1cc(N)c(=O)n(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C12H18F3N3O3/c1-2-4-17-7-9(16)10(19)18(11(17)20)5-3-6-21-8-12(13,14)15/h7H,2-6,8,16H2,1H3
InChIKeyLYFWSNCGFWCPOE-UHFFFAOYSA-N
XLogP0.97
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.97
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-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The IUPAC name of 5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione (CID 63799939) is 5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione is CCCn1cc(N)c(=O)n(CCCOCC(F)(F)F)c1=O.
What is the InChIKey of 5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The InChIKey is LYFWSNCGFWCPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-2-4-17-7-9(16)10(19)18(11(17)20)5-3-6-21-8-12(13,14)15/h7H,2-6,8,16H2,1H3.
What are the key properties of 5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione has a molecular weight of 309.29 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 63799939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).