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

C15H23ClN4O4S — CID 173192310

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;2-hydroxypropanoate;hydrochloride
SMILESCC(O)C(=O)[O-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl
InChIInChI=1S/C12H17N4OS.C3H6O3.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-2(4)3(5)6;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2,4H,1H3,(H,5,6);1H/q+1;;/p-1
InChIKeyLOPARDNMRNEXKU-UHFFFAOYSA-M
MW390.89 g/mol
LogP-0.85
Rot. Bonds5

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

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;2-hydroxypropanoate;hydrochloride (PubChem CID 173192310) has the molecular formula C15H23ClN4O4S and a molecular weight of 390.89 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;2-hydroxypropanoate;hydrochloride.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;2-hydroxypropanoate;hydrochloride
PubChem CID173192310
Molecular FormulaC15H23ClN4O4S
Molecular Weight390.89 g/mol
Exact Mass390.11
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;2-hydroxypropanoate;hydrochloride
SMILESCC(O)C(=O)[O-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl
InChIInChI=1S/C12H17N4OS.C3H6O3.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-2(4)3(5)6;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2,4H,1H3,(H,5,6);1H/q+1;;/p-1
InChIKeyLOPARDNMRNEXKU-UHFFFAOYSA-M
XLogP-0.85
TPSA136.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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;2-hydroxypropanoate;hydrochloride?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;2-hydroxypropanoate;hydrochloride (CID 173192310) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;2-hydroxypropanoate;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;2-hydroxypropanoate;hydrochloride?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;2-hydroxypropanoate;hydrochloride is CC(O)C(=O)[O-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.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;2-hydroxypropanoate;hydrochloride?
The InChIKey is LOPARDNMRNEXKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N4OS.C3H6O3.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-2(4)3(5)6;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2,4H,1H3,(H,5,6);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]ethanol;2-hydroxypropanoate;hydrochloride?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;2-hydroxypropanoate;hydrochloride has a molecular weight of 390.89 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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;2-hydroxypropanoate;hydrochloride is sourced from PubChem (CID 173192310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).