3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one

C7H7BrF3N3O — CID 66310814

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one
SMILESNCC(n1cncc(Br)c1=O)C(F)(F)F
InChIInChI=1S/C7H7BrF3N3O/c8-4-2-13-3-14(6(4)15)5(1-12)7(9,10)11/h2-3,5H,1,12H2
InChIKeyCROZILSLAZSHFA-UHFFFAOYSA-N
MW286.05 g/mol
LogP1.07
Rot. Bonds2

About 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one

3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one (PubChem CID 66310814) has the molecular formula C7H7BrF3N3O and a molecular weight of 286.05 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one
PubChem CID66310814
Molecular FormulaC7H7BrF3N3O
Molecular Weight286.05 g/mol
Exact Mass284.97
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one
SMILESNCC(n1cncc(Br)c1=O)C(F)(F)F
InChIInChI=1S/C7H7BrF3N3O/c8-4-2-13-3-14(6(4)15)5(1-12)7(9,10)11/h2-3,5H,1,12H2
InChIKeyCROZILSLAZSHFA-UHFFFAOYSA-N
XLogP1.07
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one (CID 66310814) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one is NCC(n1cncc(Br)c1=O)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one?
The InChIKey is CROZILSLAZSHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3N3O/c8-4-2-13-3-14(6(4)15)5(1-12)7(9,10)11/h2-3,5H,1,12H2.
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one?
3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one has a molecular weight of 286.05 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromopyrimidin-4-one is sourced from PubChem (CID 66310814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).