5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one

C7H6BrF3N2O — CID 170654509

IUPAC5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one
SMILESC[C@H](n1cncc(Br)c1=O)C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O/c1-4(7(9,10)11)13-3-12-2-5(8)6(13)14/h2-4H,1H3/t4-/m0/s1
InChIKeyABYXVHYCZWESLQ-BYPYZUCNSA-N
MW271.04 g/mol
LogP2.13
Rot. Bonds1

About 5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one

5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one (PubChem CID 170654509) has the molecular formula C7H6BrF3N2O and a molecular weight of 271.04 g/mol. Its IUPAC name is 5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one
PubChem CID170654509
Molecular FormulaC7H6BrF3N2O
Molecular Weight271.04 g/mol
Exact Mass269.96
IUPAC Name5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one
SMILESC[C@H](n1cncc(Br)c1=O)C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O/c1-4(7(9,10)11)13-3-12-2-5(8)6(13)14/h2-4H,1H3/t4-/m0/s1
InChIKeyABYXVHYCZWESLQ-BYPYZUCNSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.04
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one (CID 170654509) is 5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one is C[C@H](n1cncc(Br)c1=O)C(F)(F)F.
What is the InChIKey of 5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one?
The InChIKey is ABYXVHYCZWESLQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H6BrF3N2O/c1-4(7(9,10)11)13-3-12-2-5(8)6(13)14/h2-4H,1H3/t4-/m0/s1.
What are the key properties of 5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one?
5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one has a molecular weight of 271.04 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 170654509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).