N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine

C12H16F5N3O — CID 80942656

IUPACN-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine
SMILESCCCc1nc(NCC)cc(OCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C12H16F5N3O/c1-3-5-8-19-9(18-4-2)6-10(20-8)21-7-11(13,14)12(15,16)17/h6H,3-5,7H2,1-2H3,(H,18,19,20)
InChIKeyVMYLXYKAFYNHSO-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.44
Rot. Bonds7

About N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine

N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine (PubChem CID 80942656) has the molecular formula C12H16F5N3O and a molecular weight of 313.27 g/mol. Its IUPAC name is N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine
PubChem CID80942656
Molecular FormulaC12H16F5N3O
Molecular Weight313.27 g/mol
Exact Mass313.12
IUPAC NameN-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine
SMILESCCCc1nc(NCC)cc(OCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C12H16F5N3O/c1-3-5-8-19-9(18-4-2)6-10(20-8)21-7-11(13,14)12(15,16)17/h6H,3-5,7H2,1-2H3,(H,18,19,20)
InChIKeyVMYLXYKAFYNHSO-UHFFFAOYSA-N
XLogP3.44
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine?
The IUPAC name of N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine (CID 80942656) is N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine is CCCc1nc(NCC)cc(OCC(F)(F)C(F)(F)F)n1.
What is the InChIKey of N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine?
The InChIKey is VMYLXYKAFYNHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F5N3O/c1-3-5-8-19-9(18-4-2)6-10(20-8)21-7-11(13,14)12(15,16)17/h6H,3-5,7H2,1-2H3,(H,18,19,20).
What are the key properties of N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine?
N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine has a molecular weight of 313.27 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propylpyrimidin-4-amine is sourced from PubChem (CID 80942656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).