5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide

C13H19BrN4OS — CID 175639552

IUPAC5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide
SMILESCOCCc1sc[n+](Cc2cnc(C)nc2N)c1C.[Br-]
InChIInChI=1S/C13H19N4OS.BrH/c1-9-12(4-5-18-3)19-8-17(9)7-11-6-15-10(2)16-13(11)14;/h6,8H,4-5,7H2,1-3H3,(H2,14,15,16);1H/q+1;/p-1
InChIKeyOKFUZBOWJNDBJF-UHFFFAOYSA-M
MW359.29 g/mol
LogP-1.73
Rot. Bonds5

About 5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide

5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide (PubChem CID 175639552) has the molecular formula C13H19BrN4OS and a molecular weight of 359.29 g/mol. Its IUPAC name is 5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide.

Molecular Properties

Compound Name5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide
PubChem CID175639552
Molecular FormulaC13H19BrN4OS
Molecular Weight359.29 g/mol
Exact Mass358.05
IUPAC Name5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide
SMILESCOCCc1sc[n+](Cc2cnc(C)nc2N)c1C.[Br-]
InChIInChI=1S/C13H19N4OS.BrH/c1-9-12(4-5-18-3)19-8-17(9)7-11-6-15-10(2)16-13(11)14;/h6,8H,4-5,7H2,1-3H3,(H2,14,15,16);1H/q+1;/p-1
InChIKeyOKFUZBOWJNDBJF-UHFFFAOYSA-M
XLogP-1.73
TPSA64.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride
CID 21115019
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid
CID 175115357
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]ethyl dihydrogen phosphate;chloride;dihydrate;hydrochloride
CID 21116078
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;dihydrogen phosphate
CID 3033991
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
ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine
CID 176696031
[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride
CID 88512334
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid
CID 87483975

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide?
The IUPAC name of 5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide (CID 175639552) is 5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide.
What is the SMILES notation for 5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide?
The canonical SMILES for 5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide is COCCc1sc[n+](Cc2cnc(C)nc2N)c1C.[Br-].
What is the InChIKey of 5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide?
The InChIKey is OKFUZBOWJNDBJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N4OS.BrH/c1-9-12(4-5-18-3)19-8-17(9)7-11-6-15-10(2)16-13(11)14;/h6,8H,4-5,7H2,1-3H3,(H2,14,15,16);1H/q+1;/p-1.
What are the key properties of 5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide?
5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide has a molecular weight of 359.29 g/mol, XLogP of -1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide is sourced from PubChem (CID 175639552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).