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

C12H16F5N3O — CID 80965221

IUPACN-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine
SMILESCCNc1cc(OCC(F)(F)C(F)(F)F)nc(C(C)C)n1
InChIInChI=1S/C12H16F5N3O/c1-4-18-8-5-9(20-10(19-8)7(2)3)21-6-11(13,14)12(15,16)17/h5,7H,4,6H2,1-3H3,(H,18,19,20)
InChIKeyDEIOLRQICNIRGD-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.61
Rot. Bonds6

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

N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine (PubChem CID 80965221) 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-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine
PubChem CID80965221
Molecular FormulaC12H16F5N3O
Molecular Weight313.27 g/mol
Exact Mass313.12
IUPAC NameN-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine
SMILESCCNc1cc(OCC(F)(F)C(F)(F)F)nc(C(C)C)n1
InChIInChI=1S/C12H16F5N3O/c1-4-18-8-5-9(20-10(19-8)7(2)3)21-6-11(13,14)12(15,16)17/h5,7H,4,6H2,1-3H3,(H,18,19,20)
InChIKeyDEIOLRQICNIRGD-UHFFFAOYSA-N
XLogP3.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.61
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-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine (CID 80965221) is N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine is CCNc1cc(OCC(F)(F)C(F)(F)F)nc(C(C)C)n1.
What is the InChIKey of N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is DEIOLRQICNIRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F5N3O/c1-4-18-8-5-9(20-10(19-8)7(2)3)21-6-11(13,14)12(15,16)17/h5,7H,4,6H2,1-3H3,(H,18,19,20).
What are the key properties of N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine?
N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 313.27 g/mol, XLogP of 3.61, 6 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-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 80965221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).