4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid

C12H13F3N2O3 — CID 103150193

IUPAC4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCOCC(F)(F)F)nc1C1CC1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)6-20-4-3-9-16-5-8(11(18)19)10(17-9)7-1-2-7/h5,7H,1-4,6H2,(H,18,19)
InChIKeyLDXXIFACBMBTGW-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.17
Rot. Bonds6

About 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid

4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 103150193) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid
PubChem CID103150193
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCOCC(F)(F)F)nc1C1CC1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)6-20-4-3-9-16-5-8(11(18)19)10(17-9)7-1-2-7/h5,7H,1-4,6H2,(H,18,19)
InChIKeyLDXXIFACBMBTGW-UHFFFAOYSA-N
XLogP2.17
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid (CID 103150193) is 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CCOCC(F)(F)F)nc1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is LDXXIFACBMBTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)6-20-4-3-9-16-5-8(11(18)19)10(17-9)7-1-2-7/h5,7H,1-4,6H2,(H,18,19).
What are the key properties of 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid?
4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103150193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).