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

C8H10ClN5O2 — CID 11746845

IUPAC6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride
SMILESNc1[nH]cc[n+]1Cc1cc(=O)[nH]c(=O)[nH]1.[Cl-]
InChIInChI=1S/C8H9N5O2.ClH/c9-7-10-1-2-13(7)4-5-3-6(14)12-8(15)11-5;/h1-3H,4H2,(H4,9,10,11,12,14,15);1H
InChIKeySBBLTELQFNXUSV-UHFFFAOYSA-N
MW243.65 g/mol
LogP-4.69
Rot. Bonds2

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

6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride (PubChem CID 11746845) has the molecular formula C8H10ClN5O2 and a molecular weight of 243.65 g/mol. Its IUPAC name is 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride.

Molecular Properties

Compound Name6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride
PubChem CID11746845
Molecular FormulaC8H10ClN5O2
Molecular Weight243.65 g/mol
Exact Mass243.05
IUPAC Name6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride
SMILESNc1[nH]cc[n+]1Cc1cc(=O)[nH]c(=O)[nH]1.[Cl-]
InChIInChI=1S/C8H9N5O2.ClH/c9-7-10-1-2-13(7)4-5-3-6(14)12-8(15)11-5;/h1-3H,4H2,(H4,9,10,11,12,14,15);1H
InChIKeySBBLTELQFNXUSV-UHFFFAOYSA-N
XLogP-4.69
TPSA111.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 5-4.69
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]-1H-pyrimidine-2,4-dione chloride?
The IUPAC name of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride (CID 11746845) is 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride.
What is the SMILES notation for 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride?
The canonical SMILES for 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride is Nc1[nH]cc[n+]1Cc1cc(=O)[nH]c(=O)[nH]1.[Cl-].
What is the InChIKey of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride?
The InChIKey is SBBLTELQFNXUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2.ClH/c9-7-10-1-2-13(7)4-5-3-6(14)12-8(15)11-5;/h1-3H,4H2,(H4,9,10,11,12,14,15);1H.
What are the key properties of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride?
6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride has a molecular weight of 243.65 g/mol, XLogP of -4.69, 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]-1H-pyrimidine-2,4-dione chloride is sourced from PubChem (CID 11746845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).