3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione

C11H16BrN5O3 — CID 142690144

IUPAC3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione
SMILESCOC12N=CN(C3CCNCC3)C1N(Br)C(=O)NC2=O
InChIInChI=1S/C11H16BrN5O3/c1-20-11-8(18)15-10(19)17(12)9(11)16(6-14-11)7-2-4-13-5-3-7/h6-7,9,13H,2-5H2,1H3,(H,15,18,19)
InChIKeySDFNOFHQPZZXJU-UHFFFAOYSA-N
MW346.19 g/mol
LogP-0.39
Rot. Bonds2

About 3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione

3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione (PubChem CID 142690144) has the molecular formula C11H16BrN5O3 and a molecular weight of 346.19 g/mol. Its IUPAC name is 3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione.

Molecular Properties

Compound Name3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione
PubChem CID142690144
Molecular FormulaC11H16BrN5O3
Molecular Weight346.19 g/mol
Exact Mass345.04
IUPAC Name3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione
SMILESCOC12N=CN(C3CCNCC3)C1N(Br)C(=O)NC2=O
InChIInChI=1S/C11H16BrN5O3/c1-20-11-8(18)15-10(19)17(12)9(11)16(6-14-11)7-2-4-13-5-3-7/h6-7,9,13H,2-5H2,1H3,(H,15,18,19)
InChIKeySDFNOFHQPZZXJU-UHFFFAOYSA-N
XLogP-0.39
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione
CID 142690175
9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione
CID 142689753
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide
CID 142689762
N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
CID 142690137
N,N-diethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboximidamide
CID 142690152
tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
CID 142690156
N,N-diethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690157
5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile
CID 142690168
N-ethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690184
7-(2-Methoxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78296213
3-Methyl-8-morpholin-4-yl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302969

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione?
The IUPAC name of 3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione (CID 142690144) is 3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione.
What is the SMILES notation for 3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione?
The canonical SMILES for 3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione is COC12N=CN(C3CCNCC3)C1N(Br)C(=O)NC2=O.
What is the InChIKey of 3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione?
The InChIKey is SDFNOFHQPZZXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5O3/c1-20-11-8(18)15-10(19)17(12)9(11)16(6-14-11)7-2-4-13-5-3-7/h6-7,9,13H,2-5H2,1H3,(H,15,18,19).
What are the key properties of 3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione?
3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione has a molecular weight of 346.19 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione is sourced from PubChem (CID 142690144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).