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

C8H9BrF3N3O — CID 80877381

IUPAC5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine
SMILESCNc1ncc(Br)c(OC(C)C(F)(F)F)n1
InChIInChI=1S/C8H9BrF3N3O/c1-4(8(10,11)12)16-6-5(9)3-14-7(13-2)15-6/h3-4H,1-2H3,(H,13,14,15)
InChIKeyXFNWEHYFZDHBTN-UHFFFAOYSA-N
MW300.08 g/mol
LogP2.61
Rot. Bonds3

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

5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine (PubChem CID 80877381) has the molecular formula C8H9BrF3N3O and a molecular weight of 300.08 g/mol. Its IUPAC name is 5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine
PubChem CID80877381
Molecular FormulaC8H9BrF3N3O
Molecular Weight300.08 g/mol
Exact Mass298.99
IUPAC Name5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine
SMILESCNc1ncc(Br)c(OC(C)C(F)(F)F)n1
InChIInChI=1S/C8H9BrF3N3O/c1-4(8(10,11)12)16-6-5(9)3-14-7(13-2)15-6/h3-4H,1-2H3,(H,13,14,15)
InChIKeyXFNWEHYFZDHBTN-UHFFFAOYSA-N
XLogP2.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine (CID 80877381) is 5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine is CNc1ncc(Br)c(OC(C)C(F)(F)F)n1.
What is the InChIKey of 5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine?
The InChIKey is XFNWEHYFZDHBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O/c1-4(8(10,11)12)16-6-5(9)3-14-7(13-2)15-6/h3-4H,1-2H3,(H,13,14,15).
What are the key properties of 5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine?
5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine has a molecular weight of 300.08 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine is sourced from PubChem (CID 80877381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).