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

C8H9BrClN5O2 — CID 10087523

IUPAC6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride
SMILESNc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Br.[Cl-]
InChIInChI=1S/C8H8BrN5O2.ClH/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10;/h1-2H,3H2,(H4,10,11,12,13,15,16);1H
InChIKeyCJSYUYZFCFZAKC-UHFFFAOYSA-N
MW322.55 g/mol
LogP-3.92
Rot. Bonds2

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

6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride (PubChem CID 10087523) has the molecular formula C8H9BrClN5O2 and a molecular weight of 322.55 g/mol. Its IUPAC name is 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride.

Molecular Properties

Compound Name6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride
PubChem CID10087523
Molecular FormulaC8H9BrClN5O2
Molecular Weight322.55 g/mol
Exact Mass320.96
IUPAC Name6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride
SMILESNc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Br.[Cl-]
InChIInChI=1S/C8H8BrN5O2.ClH/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10;/h1-2H,3H2,(H4,10,11,12,13,15,16);1H
InChIKeyCJSYUYZFCFZAKC-UHFFFAOYSA-N
XLogP-3.92
TPSA111.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.55
LogP ≤ 5-3.92
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-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride?
The IUPAC name of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride (CID 10087523) is 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride.
What is the SMILES notation for 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride?
The canonical SMILES for 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride is Nc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Br.[Cl-].
What is the InChIKey of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride?
The InChIKey is CJSYUYZFCFZAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN5O2.ClH/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10;/h1-2H,3H2,(H4,10,11,12,13,15,16);1H.
What are the key properties of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride?
6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride has a molecular weight of 322.55 g/mol, XLogP of -3.92, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride is sourced from PubChem (CID 10087523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).