N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine

C9H12F3N3O2 — CID 43552097

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCOc1ncnc(OC)c1CNCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-16-7-6(3-13-4-9(10,11)12)8(17-2)15-5-14-7/h5,13H,3-4H2,1-2H3
InChIKeyRWCHVGLIBSPSJQ-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.15
Rot. Bonds5

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 43552097) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID43552097
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCOc1ncnc(OC)c1CNCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-16-7-6(3-13-4-9(10,11)12)8(17-2)15-5-14-7/h5,13H,3-4H2,1-2H3
InChIKeyRWCHVGLIBSPSJQ-UHFFFAOYSA-N
XLogP1.15
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine (CID 43552097) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine is COc1ncnc(OC)c1CNCC(F)(F)F.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is RWCHVGLIBSPSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-16-7-6(3-13-4-9(10,11)12)8(17-2)15-5-14-7/h5,13H,3-4H2,1-2H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 251.21 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 43552097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).