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

C9H12F3N3O2 — CID 66327849

IUPAC6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCOc1cc(NCCOCC(F)(F)F)ncn1
InChIInChI=1S/C9H12F3N3O2/c1-16-8-4-7(14-6-15-8)13-2-3-17-5-9(10,11)12/h4,6H,2-3,5H2,1H3,(H,13,14,15)
InChIKeyRNYXDEZBKRDBJV-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.48
Rot. Bonds6

About 6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 66327849) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID66327849
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCOc1cc(NCCOCC(F)(F)F)ncn1
InChIInChI=1S/C9H12F3N3O2/c1-16-8-4-7(14-6-15-8)13-2-3-17-5-9(10,11)12/h4,6H,2-3,5H2,1H3,(H,13,14,15)
InChIKeyRNYXDEZBKRDBJV-UHFFFAOYSA-N
XLogP1.48
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.48
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 6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 66327849) is 6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is COc1cc(NCCOCC(F)(F)F)ncn1.
What is the InChIKey of 6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is RNYXDEZBKRDBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-16-8-4-7(14-6-15-8)13-2-3-17-5-9(10,11)12/h4,6H,2-3,5H2,1H3,(H,13,14,15).
What are the key properties of 6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 251.21 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 66327849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).