N-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine

C10H14F3N3O — CID 103081341

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine
SMILESCCc1ncnc(NCCOCC(F)F)c1F
InChIInChI=1S/C10H14F3N3O/c1-2-7-9(13)10(16-6-15-7)14-3-4-17-5-8(11)12/h6,8H,2-5H2,1H3,(H,14,15,16)
InChIKeyNOJFWMCYFNXGSO-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.87
Rot. Bonds7

About N-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine

N-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine (PubChem CID 103081341) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine
PubChem CID103081341
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine
SMILESCCc1ncnc(NCCOCC(F)F)c1F
InChIInChI=1S/C10H14F3N3O/c1-2-7-9(13)10(16-6-15-7)14-3-4-17-5-8(11)12/h6,8H,2-5H2,1H3,(H,14,15,16)
InChIKeyNOJFWMCYFNXGSO-UHFFFAOYSA-N
XLogP1.87
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.87
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)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine (CID 103081341) is N-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine is CCc1ncnc(NCCOCC(F)F)c1F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine?
The InChIKey is NOJFWMCYFNXGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-2-7-9(13)10(16-6-15-7)14-3-4-17-5-8(11)12/h6,8H,2-5H2,1H3,(H,14,15,16).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine?
N-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine has a molecular weight of 249.24 g/mol, XLogP of 1.87, 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)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 103081341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).