N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine

C12H18F3N3O — CID 103476567

IUPACN-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(COCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O/c1-3-4-16-6-10-5-9(2)17-11(18-10)7-19-8-12(13,14)15/h5,16H,3-4,6-8H2,1-2H3
InChIKeyJUXKMYRWJOXNHX-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.36
Rot. Bonds7

About N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine

N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 103476567) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine
PubChem CID103476567
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(COCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O/c1-3-4-16-6-10-5-9(2)17-11(18-10)7-19-8-12(13,14)15/h5,16H,3-4,6-8H2,1-2H3
InChIKeyJUXKMYRWJOXNHX-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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 N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine (CID 103476567) is N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1cc(C)nc(COCC(F)(F)F)n1.
What is the InChIKey of N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is JUXKMYRWJOXNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-3-4-16-6-10-5-9(2)17-11(18-10)7-19-8-12(13,14)15/h5,16H,3-4,6-8H2,1-2H3.
What are the key properties of N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine?
N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 103476567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).