2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate

C24H26BN4O3S+ — CID 91152403

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate
SMILESCc1ncc(C[n+]2csc(CCOB(Oc3ccccc3)Oc3ccccc3)c2C)c(N)n1
InChIInChI=1S/C24H26BN4O3S/c1-18-23(33-17-29(18)16-20-15-27-19(2)28-24(20)26)13-14-30-25(31-21-9-5-3-6-10-21)32-22-11-7-4-8-12-22/h3-12,15,17H,13-14,16H2,1-2H3,(H2,26,27,28)/q+1
InChIKeyFZSDYYGTKQXSDK-UHFFFAOYSA-N
MW461.38 g/mol
LogP3.77
Rot. Bonds10

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate (PubChem CID 91152403) has the molecular formula C24H26BN4O3S+ and a molecular weight of 461.38 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate
PubChem CID91152403
Molecular FormulaC24H26BN4O3S+
Molecular Weight461.38 g/mol
Exact Mass461.18
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate
SMILESCc1ncc(C[n+]2csc(CCOB(Oc3ccccc3)Oc3ccccc3)c2C)c(N)n1
InChIInChI=1S/C24H26BN4O3S/c1-18-23(33-17-29(18)16-20-15-27-19(2)28-24(20)26)13-14-30-25(31-21-9-5-3-6-10-21)32-22-11-7-4-8-12-22/h3-12,15,17H,13-14,16H2,1-2H3,(H2,26,27,28)/q+1
InChIKeyFZSDYYGTKQXSDK-UHFFFAOYSA-N
XLogP3.77
TPSA83.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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]ethyl diphenyl borate with MolForge

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Related Compounds

5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide
CID 175639552
2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine
CID 167256267
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]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;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;bromide;chloride
CID 21115019
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

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]ethyl diphenyl borate?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate (CID 91152403) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate.
What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate is Cc1ncc(C[n+]2csc(CCOB(Oc3ccccc3)Oc3ccccc3)c2C)c(N)n1.
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate?
The InChIKey is FZSDYYGTKQXSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN4O3S/c1-18-23(33-17-29(18)16-20-15-27-19(2)28-24(20)26)13-14-30-25(31-21-9-5-3-6-10-21)32-22-11-7-4-8-12-22/h3-12,15,17H,13-14,16H2,1-2H3,(H2,26,27,28)/q+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]ethyl diphenyl borate?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate has a molecular weight of 461.38 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 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]ethyl diphenyl borate is sourced from PubChem (CID 91152403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).