2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride

C20H28Cl2N4O2S — CID 154792028

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride (PubChem CID 154792028) has the molecular formula C20H28Cl2N4O2S and a molecular weight of 459.44 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride
• PubChem CID: 154792028
• Molecular Formula: C20H28Cl2N4O2S
• Molecular Weight: 459.44 g/mol
• Exact Mass: 458.13
• IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride
• SMILES: Cc1ncc(C[n+]2csc(CCOC(=O)C3CC4CCC3C4)c2C)c(N)n1.Cl.[Cl-]
• InChI: InChI=1S/C20H27N4O2S.2ClH/c1-12-18(5-6-26-20(25)17-8-14-3-4-15(17)7-14)27-11-24(12)10-16-9-22-13(2)23-19(16)21;;/h9,11,14-15,17H,3-8,10H2,1-2H3,(H2,21,22,23);2*1H/q+1;;/p-1
• InChIKey: YGQUKIATKZXXLN-UHFFFAOYSA-M
• XLogP: 0.02
• TPSA: 81.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.44
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride?

The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride (CID 154792028) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride.

What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride?

The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride is Cc1ncc(C[n+]2csc(CCOC(=O)C3CC4CCC3C4)c2C)c(N)n1.Cl.[Cl-].

What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride?

The InChIKey is YGQUKIATKZXXLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27N4O2S.2ClH/c1-12-18(5-6-26-20(25)17-8-14-3-4-15(17)7-14)27-11-24(12)10-16-9-22-13(2)23-19(16)21;;/h9,11,14-15,17H,3-8,10H2,1-2H3,(H2,21,22,23);2*1H/q+1;;/p-1.

What are the key properties of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride?

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride has a molecular weight of 459.44 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-2-carboxylate;chloride;hydrochloride is sourced from PubChem (CID 154792028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).