N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine

C12H17F4N3O — CID 80965633

IUPACN-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
SMILESCCNc1cc(OCC(F)(F)C(F)F)nc(C(C)C)n1
InChIInChI=1S/C12H17F4N3O/c1-4-17-8-5-9(19-10(18-8)7(2)3)20-6-12(15,16)11(13)14/h5,7,11H,4,6H2,1-3H3,(H,17,18,19)
InChIKeyVJAUDSJNQSDQGB-UHFFFAOYSA-N
MW295.28 g/mol
LogP3.31
Rot. Bonds7

About N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine

N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine (PubChem CID 80965633) has the molecular formula C12H17F4N3O and a molecular weight of 295.28 g/mol. Its IUPAC name is N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
PubChem CID80965633
Molecular FormulaC12H17F4N3O
Molecular Weight295.28 g/mol
Exact Mass295.13
IUPAC NameN-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
SMILESCCNc1cc(OCC(F)(F)C(F)F)nc(C(C)C)n1
InChIInChI=1S/C12H17F4N3O/c1-4-17-8-5-9(19-10(18-8)7(2)3)20-6-12(15,16)11(13)14/h5,7,11H,4,6H2,1-3H3,(H,17,18,19)
InChIKeyVJAUDSJNQSDQGB-UHFFFAOYSA-N
XLogP3.31
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 53.31
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-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The IUPAC name of N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine (CID 80965633) is N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine is CCNc1cc(OCC(F)(F)C(F)F)nc(C(C)C)n1.
What is the InChIKey of N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The InChIKey is VJAUDSJNQSDQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4N3O/c1-4-17-8-5-9(19-10(18-8)7(2)3)20-6-12(15,16)11(13)14/h5,7,11H,4,6H2,1-3H3,(H,17,18,19).
What are the key properties of N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine has a molecular weight of 295.28 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine is sourced from PubChem (CID 80965633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).