8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione

C10H14BrN4O2+ — CID 78203575

IUPAC8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H14BrN4O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h6H,4-5H2,1-3H3/q+1
InChIKeyKVHJZWUBFMTPND-UHFFFAOYSA-N
MW302.15 g/mol
LogP0.46
Rot. Bonds2

About 8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione

8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione (PubChem CID 78203575) has the molecular formula C10H14BrN4O2+ and a molecular weight of 302.15 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
PubChem CID78203575
Molecular FormulaC10H14BrN4O2+
Molecular Weight302.15 g/mol
Exact Mass301.03
IUPAC Name8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H14BrN4O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h6H,4-5H2,1-3H3/q+1
InChIKeyKVHJZWUBFMTPND-UHFFFAOYSA-N
XLogP0.46
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 85289440
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-5H-purin-7-ium-2,6-dione
CID 74770872
8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 78296180
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 78169388
2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile
CID 75609033
7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74483300
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-pentyl-5H-purin-7-ium-2,6-dione
CID 78379086
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78373474
N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74776569

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione (CID 78203575) is 8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione is CCC[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione?
The InChIKey is KVHJZWUBFMTPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN4O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h6H,4-5H2,1-3H3/q+1.
What are the key properties of 8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione?
8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione has a molecular weight of 302.15 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78203575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).