2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid

C9H10F3N3O3 — CID 107553989

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)5-18-4-3-14-8-13-2-1-6(15-8)7(16)17/h1-2H,3-5H2,(H,16,17)(H,13,14,15)
InChIKeyIWABBGVTDCEPKN-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.17
Rot. Bonds6

About 2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid

2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid (PubChem CID 107553989) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid
PubChem CID107553989
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)5-18-4-3-14-8-13-2-1-6(15-8)7(16)17/h1-2H,3-5H2,(H,16,17)(H,13,14,15)
InChIKeyIWABBGVTDCEPKN-UHFFFAOYSA-N
XLogP1.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-2-carboxylic acid
CID 115490932
2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4-carboxylic acid
CID 103150761
2-(3-propoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554293
2-[3-(2-methoxyethoxy)propylamino]pyrimidine-4-carboxylic acid
CID 114098769
2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554394
2-(2,2,3,3-tetrafluoropropylamino)pyrimidine-4-carboxylic acid
CID 106295661
2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethoxy]acetamide
CID 103766936
N,N-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-2-carboxamide
CID 63828084
2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid
CID 166331121
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid
CID 107554425
2-(2-methylpropylamino)pyrimidine-4-carboxylic acid
CID 103689466

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid (CID 107553989) is 2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(NCCOCC(F)(F)F)n1.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid?
The InChIKey is IWABBGVTDCEPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c10-9(11,12)5-18-4-3-14-8-13-2-1-6(15-8)7(16)17/h1-2H,3-5H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid?
2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid has a molecular weight of 265.19 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107553989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).