5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

C9H11ClF3N3O2 — CID 80758824

IUPAC5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H11ClF3N3O2/c1-17-8-15-4-6(10)7(16-8)14-2-3-18-5-9(11,12)13/h4H,2-3,5H2,1H3,(H,14,15,16)
InChIKeyGPROYTOOSIZEJG-UHFFFAOYSA-N
MW285.65 g/mol
LogP2.13
Rot. Bonds6

About 5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 80758824) has the molecular formula C9H11ClF3N3O2 and a molecular weight of 285.65 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID80758824
Molecular FormulaC9H11ClF3N3O2
Molecular Weight285.65 g/mol
Exact Mass285.05
IUPAC Name5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H11ClF3N3O2/c1-17-8-15-4-6(10)7(16-8)14-2-3-18-5-9(11,12)13/h4H,2-3,5H2,1H3,(H,14,15,16)
InChIKeyGPROYTOOSIZEJG-UHFFFAOYSA-N
XLogP2.13
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 80758824) is 5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is COc1ncc(Cl)c(NCCOCC(F)(F)F)n1.
What is the InChIKey of 5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is GPROYTOOSIZEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O2/c1-17-8-15-4-6(10)7(16-8)14-2-3-18-5-9(11,12)13/h4H,2-3,5H2,1H3,(H,14,15,16).
What are the key properties of 5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 285.65 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 80758824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).