3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one

C8H9BrF3N3O — CID 66308731

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(C(CN)C(F)(F)F)c(=O)c1Br
InChIInChI=1S/C8H9BrF3N3O/c1-4-6(9)7(16)15(3-14-4)5(2-13)8(10,11)12/h3,5H,2,13H2,1H3
InChIKeyQHFYZXVPXKLLQO-UHFFFAOYSA-N
MW300.08 g/mol
LogP1.38
Rot. Bonds2

About 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one

3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one (PubChem CID 66308731) has the molecular formula C8H9BrF3N3O and a molecular weight of 300.08 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one
PubChem CID66308731
Molecular FormulaC8H9BrF3N3O
Molecular Weight300.08 g/mol
Exact Mass298.99
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(C(CN)C(F)(F)F)c(=O)c1Br
InChIInChI=1S/C8H9BrF3N3O/c1-4-6(9)7(16)15(3-14-4)5(2-13)8(10,11)12/h3,5H,2,13H2,1H3
InChIKeyQHFYZXVPXKLLQO-UHFFFAOYSA-N
XLogP1.38
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 51.38
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-bromo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one (CID 66308731) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one is Cc1ncn(C(CN)C(F)(F)F)c(=O)c1Br.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one?
The InChIKey is QHFYZXVPXKLLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O/c1-4-6(9)7(16)15(3-14-4)5(2-13)8(10,11)12/h3,5H,2,13H2,1H3.
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one?
3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-bromo-6-methylpyrimidin-4-one has a molecular weight of 300.08 g/mol, XLogP of 1.38, 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-bromo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66308731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).