6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione

C8H9BrN5O2+ — CID 11347856

IUPAC6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione
SMILESNc1c[n+](Cc2[nH]c(=O)[nH]c(=O)c2Br)c[nH]1
InChIInChI=1S/C8H8BrN5O2/c9-6-4(12-8(16)13-7(6)15)1-14-2-5(10)11-3-14/h2-3H,1,10H2,(H2,12,13,15,16)/p+1
InChIKeyDWGNYUNINKFEKS-UHFFFAOYSA-O
MW287.10 g/mol
LogP-0.93
Rot. Bonds2

About 6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione

6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione (PubChem CID 11347856) has the molecular formula C8H9BrN5O2+ and a molecular weight of 287.10 g/mol. Its IUPAC name is 6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione
PubChem CID11347856
Molecular FormulaC8H9BrN5O2+
Molecular Weight287.10 g/mol
Exact Mass285.99
IUPAC Name6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione
SMILESNc1c[n+](Cc2[nH]c(=O)[nH]c(=O)c2Br)c[nH]1
InChIInChI=1S/C8H8BrN5O2/c9-6-4(12-8(16)13-7(6)15)1-14-2-5(10)11-3-14/h2-3H,1,10H2,(H2,12,13,15,16)/p+1
InChIKeyDWGNYUNINKFEKS-UHFFFAOYSA-O
XLogP-0.93
TPSA111.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione (CID 11347856) is 6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione is Nc1c[n+](Cc2[nH]c(=O)[nH]c(=O)c2Br)c[nH]1.
What is the InChIKey of 6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione?
The InChIKey is DWGNYUNINKFEKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8BrN5O2/c9-6-4(12-8(16)13-7(6)15)1-14-2-5(10)11-3-14/h2-3H,1,10H2,(H2,12,13,15,16)/p+1.
What are the key properties of 6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione?
6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione has a molecular weight of 287.10 g/mol, XLogP of -0.93, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11347856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).