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

C12H17BrClN4OS- — CID 21115019

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Br-].[Cl-]
InChIInChI=1S/C12H17N4OS.BrH.ClH/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/q+1;;/p-2
InChIKeyVQCNOXNSXOFITG-UHFFFAOYSA-L
MW380.72 g/mol
LogP-5.38
Rot. Bonds4

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

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride (PubChem CID 21115019) has the molecular formula C12H17BrClN4OS- and a molecular weight of 380.72 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;bromide;chloride.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride
PubChem CID21115019
Molecular FormulaC12H17BrClN4OS-
Molecular Weight380.72 g/mol
Exact Mass379.00
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Br-].[Cl-]
InChIInChI=1S/C12H17N4OS.BrH.ClH/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/q+1;;/p-2
InChIKeyVQCNOXNSXOFITG-UHFFFAOYSA-L
XLogP-5.38
TPSA75.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.72
LogP ≤ 5-5.38
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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Related Compounds

bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride
CID 19008582
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
CID 6202
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-(113C)methyl-(4,5-13C2)1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
CID 71752511
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;hydron;hydrochloride
CID 174921911
bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde
CID 175057474
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride
CID 21116077
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate
CID 6453587
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride
CID 66628424
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride;hydrochloride
CID 66869523
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;2,2,6,6-tetramethylheptane-3,5-dione;chloride;hydrochloride
CID 22247575
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;2-hydroxypropanoate;hydrochloride
CID 173192310
5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide
CID 175639552

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;bromide;chloride?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride (CID 21115019) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride.
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;bromide;chloride?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride is Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Br-].[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;bromide;chloride?
The InChIKey is VQCNOXNSXOFITG-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H17N4OS.BrH.ClH/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/q+1;;/p-2.
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;bromide;chloride?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride has a molecular weight of 380.72 g/mol, XLogP of -5.38, 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;bromide;chloride is sourced from PubChem (CID 21115019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).