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

C23H38Cl2N4O3S — CID 22247575

IUPAC2-[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
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-]
InChIInChI=1S/C12H17N4OS.C11H20O2.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-10(2,3)8(12)7-9(13)11(4,5)6;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);7H2,1-6H3;2*1H/q+1;;;/p-1
InChIKeyDXRDOWOLBWKFSZ-UHFFFAOYSA-M
MW521.56 g/mol
LogP0.64
Rot. Bonds6

About 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

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 (PubChem CID 22247575) has the molecular formula C23H38Cl2N4O3S and a molecular weight of 521.56 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;2,2,6,6-tetramethylheptane-3,5-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;2,2,6,6-tetramethylheptane-3,5-dione;chloride;hydrochloride
PubChem CID22247575
Molecular FormulaC23H38Cl2N4O3S
Molecular Weight521.56 g/mol
Exact Mass520.20
IUPAC Name2-[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
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-]
InChIInChI=1S/C12H17N4OS.C11H20O2.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-10(2,3)8(12)7-9(13)11(4,5)6;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);7H2,1-6H3;2*1H/q+1;;;/p-1
InChIKeyDXRDOWOLBWKFSZ-UHFFFAOYSA-M
XLogP0.64
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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;2,2,6,6-tetramethylheptane-3,5-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;2,2,6,6-tetramethylheptane-3,5-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;2,2,6,6-tetramethylheptane-3,5-dione;chloride;hydrochloride (CID 22247575) is 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.
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;2,2,6,6-tetramethylheptane-3,5-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;2,2,6,6-tetramethylheptane-3,5-dione;chloride;hydrochloride is CC(C)(C)C(=O)CC(=O)C(C)(C)C.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[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;2,2,6,6-tetramethylheptane-3,5-dione;chloride;hydrochloride?
The InChIKey is DXRDOWOLBWKFSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N4OS.C11H20O2.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-10(2,3)8(12)7-9(13)11(4,5)6;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);7H2,1-6H3;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;2,2,6,6-tetramethylheptane-3,5-dione;chloride;hydrochloride?
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 has a molecular weight of 521.56 g/mol, XLogP of 0.64, 6 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;2,2,6,6-tetramethylheptane-3,5-dione;chloride;hydrochloride is sourced from PubChem (CID 22247575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).