2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate

C7H5Cl3FN3O3 — CID 58138329

IUPAC2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESNc1nc(=O)n(C(=O)OCC(Cl)(Cl)Cl)cc1F
InChIInChI=1S/C7H5Cl3FN3O3/c8-7(9,10)2-17-6(16)14-1-3(11)4(12)13-5(14)15/h1H,2H2,(H2,12,13,15)
InChIKeyOYUNTCITAQDGGT-UHFFFAOYSA-N
MW304.49 g/mol
LogP1.32
Rot. Bonds1

About 2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate

2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate (PubChem CID 58138329) has the molecular formula C7H5Cl3FN3O3 and a molecular weight of 304.49 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
PubChem CID58138329
Molecular FormulaC7H5Cl3FN3O3
Molecular Weight304.49 g/mol
Exact Mass302.94
IUPAC Name2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESNc1nc(=O)n(C(=O)OCC(Cl)(Cl)Cl)cc1F
InChIInChI=1S/C7H5Cl3FN3O3/c8-7(9,10)2-17-6(16)14-1-3(11)4(12)13-5(14)15/h1H,2H2,(H2,12,13,15)
InChIKeyOYUNTCITAQDGGT-UHFFFAOYSA-N
XLogP1.32
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.49
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-5-fluoro-2-oxopyrimidine-1(2H)-carboxylate
CID 58138315
3-Chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138323

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate (CID 58138329) is 2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate is Nc1nc(=O)n(C(=O)OCC(Cl)(Cl)Cl)cc1F.
What is the InChIKey of 2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
The InChIKey is OYUNTCITAQDGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3FN3O3/c8-7(9,10)2-17-6(16)14-1-3(11)4(12)13-5(14)15/h1H,2H2,(H2,12,13,15).
What are the key properties of 2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate has a molecular weight of 304.49 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate is sourced from PubChem (CID 58138329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).