methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate

C10H12F3N3O3 — CID 114214423

IUPACmethyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCCOCC(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-18-9(17)7-4-14-6-16-8(7)15-2-3-19-5-10(11,12)13/h4,6H,2-3,5H2,1H3,(H,14,15,16)
InChIKeyLMPHHWDAXTVVTQ-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.25
Rot. Bonds6

About methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate

methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate (PubChem CID 114214423) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate
PubChem CID114214423
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Namemethyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCCOCC(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-18-9(17)7-4-14-6-16-8(7)15-2-3-19-5-10(11,12)13/h4,6H,2-3,5H2,1H3,(H,14,15,16)
InChIKeyLMPHHWDAXTVVTQ-UHFFFAOYSA-N
XLogP1.25
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.25
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 methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate (CID 114214423) is methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate is COC(=O)c1cncnc1NCCOCC(F)(F)F.
What is the InChIKey of methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate?
The InChIKey is LMPHHWDAXTVVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-18-9(17)7-4-14-6-16-8(7)15-2-3-19-5-10(11,12)13/h4,6H,2-3,5H2,1H3,(H,14,15,16).
What are the key properties of methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate?
methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate has a molecular weight of 279.22 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 114214423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).