2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine

C12H18F3N3O — CID 79964852

IUPAC2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine
SMILESCOCCNCc1cc(C)nc(CCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O/c1-9-7-10(8-16-5-6-19-2)18-11(17-9)3-4-12(13,14)15/h7,16H,3-6,8H2,1-2H3
InChIKeyYFPADWUPYZWVJA-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.02
Rot. Bonds7

About 2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine

2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine (PubChem CID 79964852) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine
PubChem CID79964852
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine
SMILESCOCCNCc1cc(C)nc(CCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O/c1-9-7-10(8-16-5-6-19-2)18-11(17-9)3-4-12(13,14)15/h7,16H,3-6,8H2,1-2H3
InChIKeyYFPADWUPYZWVJA-UHFFFAOYSA-N
XLogP2.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.02
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-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine (CID 79964852) is 2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine is COCCNCc1cc(C)nc(CCC(F)(F)F)n1.
What is the InChIKey of 2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine?
The InChIKey is YFPADWUPYZWVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-9-7-10(8-16-5-6-19-2)18-11(17-9)3-4-12(13,14)15/h7,16H,3-6,8H2,1-2H3.
What are the key properties of 2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine?
2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine has a molecular weight of 277.29 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[6-methyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 79964852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).