5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine

C9H10BrF4N3O — CID 114072952

IUPAC5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
SMILESCCNc1ncnc(OCC(F)(F)C(F)F)c1Br
InChIInChI=1S/C9H10BrF4N3O/c1-2-15-6-5(10)7(17-4-16-6)18-3-9(13,14)8(11)12/h4,8H,2-3H2,1H3,(H,15,16,17)
InChIKeyXSGZDQGGVGBTCW-UHFFFAOYSA-N
MW332.10 g/mol
LogP2.95
Rot. Bonds6

About 5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine

5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine (PubChem CID 114072952) has the molecular formula C9H10BrF4N3O and a molecular weight of 332.10 g/mol. Its IUPAC name is 5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
PubChem CID114072952
Molecular FormulaC9H10BrF4N3O
Molecular Weight332.10 g/mol
Exact Mass330.99
IUPAC Name5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
SMILESCCNc1ncnc(OCC(F)(F)C(F)F)c1Br
InChIInChI=1S/C9H10BrF4N3O/c1-2-15-6-5(10)7(17-4-16-6)18-3-9(13,14)8(11)12/h4,8H,2-3H2,1H3,(H,15,16,17)
InChIKeyXSGZDQGGVGBTCW-UHFFFAOYSA-N
XLogP2.95
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 52.95
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 5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine (CID 114072952) is 5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine is CCNc1ncnc(OCC(F)(F)C(F)F)c1Br.
What is the InChIKey of 5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The InChIKey is XSGZDQGGVGBTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF4N3O/c1-2-15-6-5(10)7(17-4-16-6)18-3-9(13,14)8(11)12/h4,8H,2-3H2,1H3,(H,15,16,17).
What are the key properties of 5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine has a molecular weight of 332.10 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine is sourced from PubChem (CID 114072952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).