3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione

C13H15BrF3N5O4 — CID 142690175

IUPAC3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione
SMILESCOC12N=CN(C3CCN(C(=O)C(F)(F)F)CC3)C1N(Br)C(=O)NC2=O
InChIInChI=1S/C13H15BrF3N5O4/c1-26-12-8(23)19-11(25)22(14)9(12)21(6-18-12)7-2-4-20(5-3-7)10(24)13(15,16)17/h6-7,9H,2-5H2,1H3,(H,19,23,25)
InChIKeyBOXPWCBRFOEFSG-UHFFFAOYSA-N
MW442.19 g/mol
LogP0.41
Rot. Bonds2

About 3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione

3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione (PubChem CID 142690175) has the molecular formula C13H15BrF3N5O4 and a molecular weight of 442.19 g/mol. Its IUPAC name is 3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione.

Molecular Properties

Compound Name3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione
PubChem CID142690175
Molecular FormulaC13H15BrF3N5O4
Molecular Weight442.19 g/mol
Exact Mass441.03
IUPAC Name3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione
SMILESCOC12N=CN(C3CCN(C(=O)C(F)(F)F)CC3)C1N(Br)C(=O)NC2=O
InChIInChI=1S/C13H15BrF3N5O4/c1-26-12-8(23)19-11(25)22(14)9(12)21(6-18-12)7-2-4-20(5-3-7)10(24)13(15,16)17/h6-7,9H,2-5H2,1H3,(H,19,23,25)
InChIKeyBOXPWCBRFOEFSG-UHFFFAOYSA-N
XLogP0.41
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.19
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione
CID 142689778
N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione
CID 142690144
tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
CID 142690156

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione?
The IUPAC name of 3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione (CID 142690175) is 3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione.
What is the SMILES notation for 3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione?
The canonical SMILES for 3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione is COC12N=CN(C3CCN(C(=O)C(F)(F)F)CC3)C1N(Br)C(=O)NC2=O.
What is the InChIKey of 3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione?
The InChIKey is BOXPWCBRFOEFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N5O4/c1-26-12-8(23)19-11(25)22(14)9(12)21(6-18-12)7-2-4-20(5-3-7)10(24)13(15,16)17/h6-7,9H,2-5H2,1H3,(H,19,23,25).
What are the key properties of 3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione?
3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione has a molecular weight of 442.19 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione is sourced from PubChem (CID 142690175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).