N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C12H15F3N4O — CID 62402287

IUPACN-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1cc2ncc(CNCCOCC(F)(F)F)cn2n1
InChIInChI=1S/C12H15F3N4O/c1-9-4-11-17-6-10(7-19(11)18-9)5-16-2-3-20-8-12(13,14)15/h4,6-7,16H,2-3,5,8H2,1H3
InChIKeyIQEDGVSEYGKGID-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.71
Rot. Bonds6

About N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 62402287) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID62402287
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC NameN-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1cc2ncc(CNCCOCC(F)(F)F)cn2n1
InChIInChI=1S/C12H15F3N4O/c1-9-4-11-17-6-10(7-19(11)18-9)5-16-2-3-20-8-12(13,14)15/h4,6-7,16H,2-3,5,8H2,1H3
InChIKeyIQEDGVSEYGKGID-UHFFFAOYSA-N
XLogP1.71
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.71
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 N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 62402287) is N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is Cc1cc2ncc(CNCCOCC(F)(F)F)cn2n1.
What is the InChIKey of N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is IQEDGVSEYGKGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-9-4-11-17-6-10(7-19(11)18-9)5-16-2-3-20-8-12(13,14)15/h4,6-7,16H,2-3,5,8H2,1H3.
What are the key properties of N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 288.27 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 62402287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).