methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate

C12H14BrF3N2O3 — CID 169085234

IUPACmethyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1cc(Br)c(C(F)(F)F)nc1=O
InChIInChI=1S/C12H14BrF3N2O3/c1-6(2)4-8(10(19)21-3)18-5-7(13)9(12(14,15)16)17-11(18)20/h5-6,8H,4H2,1-3H3/t8-/m0/s1
InChIKeyQRUPTRGMEBKFGX-QMMMGPOBSA-N
MW371.15 g/mol
LogP2.78
Rot. Bonds4

About methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate

methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate (PubChem CID 169085234) has the molecular formula C12H14BrF3N2O3 and a molecular weight of 371.15 g/mol. Its IUPAC name is methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate
PubChem CID169085234
Molecular FormulaC12H14BrF3N2O3
Molecular Weight371.15 g/mol
Exact Mass370.01
IUPAC Namemethyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1cc(Br)c(C(F)(F)F)nc1=O
InChIInChI=1S/C12H14BrF3N2O3/c1-6(2)4-8(10(19)21-3)18-5-7(13)9(12(14,15)16)17-11(18)20/h5-6,8H,4H2,1-3H3/t8-/m0/s1
InChIKeyQRUPTRGMEBKFGX-QMMMGPOBSA-N
XLogP2.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate (CID 169085234) is methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1cc(Br)c(C(F)(F)F)nc1=O.
What is the InChIKey of methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate?
The InChIKey is QRUPTRGMEBKFGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrF3N2O3/c1-6(2)4-8(10(19)21-3)18-5-7(13)9(12(14,15)16)17-11(18)20/h5-6,8H,4H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate?
methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate has a molecular weight of 371.15 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-bromo-2-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 169085234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).