5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine

C9H11BrF3N3O — CID 80877797

IUPAC5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine
SMILESCCNc1ncc(Br)c(OC(C)C(F)(F)F)n1
InChIInChI=1S/C9H11BrF3N3O/c1-3-14-8-15-4-6(10)7(16-8)17-5(2)9(11,12)13/h4-5H,3H2,1-2H3,(H,14,15,16)
InChIKeyMXINPZLHHAUPKW-UHFFFAOYSA-N
MW314.11 g/mol
LogP3.00
Rot. Bonds4

About 5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine

5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine (PubChem CID 80877797) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is 5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine
PubChem CID80877797
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC Name5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine
SMILESCCNc1ncc(Br)c(OC(C)C(F)(F)F)n1
InChIInChI=1S/C9H11BrF3N3O/c1-3-14-8-15-4-6(10)7(16-8)17-5(2)9(11,12)13/h4-5H,3H2,1-2H3,(H,14,15,16)
InChIKeyMXINPZLHHAUPKW-UHFFFAOYSA-N
XLogP3.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine (CID 80877797) is 5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine is CCNc1ncc(Br)c(OC(C)C(F)(F)F)n1.
What is the InChIKey of 5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine?
The InChIKey is MXINPZLHHAUPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c1-3-14-8-15-4-6(10)7(16-8)17-5(2)9(11,12)13/h4-5H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine?
5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine has a molecular weight of 314.11 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine is sourced from PubChem (CID 80877797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).