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

C9H12F3N3O — CID 63827550

IUPAC2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCc1nccc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O/c1-7-13-3-2-8(15-7)14-4-5-16-6-9(10,11)12/h2-3H,4-6H2,1H3,(H,13,14,15)
InChIKeyPNRFAQDIQGPXFR-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.78
Rot. Bonds5

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

2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 63827550) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID63827550
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCc1nccc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O/c1-7-13-3-2-8(15-7)14-4-5-16-6-9(10,11)12/h2-3H,4-6H2,1H3,(H,13,14,15)
InChIKeyPNRFAQDIQGPXFR-UHFFFAOYSA-N
XLogP1.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.78
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 2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 63827550) is 2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is Cc1nccc(NCCOCC(F)(F)F)n1.
What is the InChIKey of 2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is PNRFAQDIQGPXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-7-13-3-2-8(15-7)14-4-5-16-6-9(10,11)12/h2-3H,4-6H2,1H3,(H,13,14,15).
What are the key properties of 2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 235.21 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 63827550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).