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

C26H28Cl2N4O3S — CID 66869523

IUPAC2-[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
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.O=C(C(=O)c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H10O2.C12H17N4OS.2ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h1-10H;5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q;+1;;/p-1
InChIKeyCDBBUZFSPVLKES-UHFFFAOYSA-M
MW547.51 g/mol
LogP0.79
Rot. Bonds7

About 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

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 (PubChem CID 66869523) has the molecular formula C26H28Cl2N4O3S and a molecular weight of 547.51 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;1,2-diphenylethane-1,2-dione;chloride;hydrochloride.

Molecular Properties

Compound Name2-[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
PubChem CID66869523
Molecular FormulaC26H28Cl2N4O3S
Molecular Weight547.51 g/mol
Exact Mass546.13
IUPAC Name2-[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
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.O=C(C(=O)c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H10O2.C12H17N4OS.2ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h1-10H;5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q;+1;;/p-1
InChIKeyCDBBUZFSPVLKES-UHFFFAOYSA-M
XLogP0.79
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;1,2-diphenylethane-1,2-dione;chloride;hydrochloride?
The IUPAC name of 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) is 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.
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;1,2-diphenylethane-1,2-dione;chloride;hydrochloride?
The canonical SMILES for 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 is Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.O=C(C(=O)c1ccccc1)c1ccccc1.[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;1,2-diphenylethane-1,2-dione;chloride;hydrochloride?
The InChIKey is CDBBUZFSPVLKES-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O2.C12H17N4OS.2ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h1-10H;5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);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]ethanol;1,2-diphenylethane-1,2-dione;chloride;hydrochloride?
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 has a molecular weight of 547.51 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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;1,2-diphenylethane-1,2-dione;chloride;hydrochloride is sourced from PubChem (CID 66869523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).