N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine

C11H17F2N3O — CID 83195410

IUPACN-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(OCC(F)F)nc1C
InChIInChI=1S/C11H17F2N3O/c1-3-4-14-5-9-6-15-11(16-8(9)2)17-7-10(12)13/h6,10,14H,3-5,7H2,1-2H3
InChIKeyZVBGDYRWCAQMRP-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.93
Rot. Bonds7

About N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine

N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 83195410) has the molecular formula C11H17F2N3O and a molecular weight of 245.27 g/mol. Its IUPAC name is N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
PubChem CID83195410
Molecular FormulaC11H17F2N3O
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC NameN-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(OCC(F)F)nc1C
InChIInChI=1S/C11H17F2N3O/c1-3-4-14-5-9-6-15-11(16-8(9)2)17-7-10(12)13/h6,10,14H,3-5,7H2,1-2H3
InChIKeyZVBGDYRWCAQMRP-UHFFFAOYSA-N
XLogP1.93
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.93
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-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine (CID 83195410) is N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1cnc(OCC(F)F)nc1C.
What is the InChIKey of N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is ZVBGDYRWCAQMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O/c1-3-4-14-5-9-6-15-11(16-8(9)2)17-7-10(12)13/h6,10,14H,3-5,7H2,1-2H3.
What are the key properties of N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 245.27 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 83195410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).