2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride

C12H20Cl2N4O2S — CID 56961409

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.O.[Cl-]
InChIInChI=1S/C12H17N4OS.2ClH.H2O/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;1H2/q+1;;;/p-1
InChIKeyHRRGFUABOUTVLC-UHFFFAOYSA-M
MW355.29 g/mol
LogP-2.79
Rot. Bonds4

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride (PubChem CID 56961409) has the molecular formula C12H20Cl2N4O2S and a molecular weight of 355.29 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride
PubChem CID56961409
Molecular FormulaC12H20Cl2N4O2S
Molecular Weight355.29 g/mol
Exact Mass354.07
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.O.[Cl-]
InChIInChI=1S/C12H17N4OS.2ClH.H2O/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;1H2/q+1;;;/p-1
InChIKeyHRRGFUABOUTVLC-UHFFFAOYSA-M
XLogP-2.79
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 5-2.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride (CID 56961409) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;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]ethanol;chloride;hydrate;hydrochloride?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride is Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.O.[Cl-].
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride?
The InChIKey is HRRGFUABOUTVLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N4OS.2ClH.H2O/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;1H2/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]ethanol;chloride;hydrate;hydrochloride?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrate;hydrochloride has a molecular weight of 355.29 g/mol, XLogP of -2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]ethanol;chloride;hydrate;hydrochloride is sourced from PubChem (CID 56961409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).