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

C24H33N4O2S+ — CID 1109359

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(2-adamantyl)acetate
SMILESCc1ncc(C[n+]2csc(CCOC(=O)CC3C4CC5CC(C4)CC3C5)c2C)c(N)n1
InChIInChI=1S/C24H33N4O2S/c1-14-22(31-13-28(14)12-20-11-26-15(2)27-24(20)25)3-4-30-23(29)10-21-18-6-16-5-17(8-18)9-19(21)7-16/h11,13,16-19,21H,3-10,12H2,1-2H3,(H2,25,26,27)/q+1
InChIKeyMQISBZBPJSWDOS-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.62
Rot. Bonds7

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

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(2-adamantyl)acetate (PubChem CID 1109359) has the molecular formula C24H33N4O2S+ and a molecular weight of 441.62 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 2-(2-adamantyl)acetate.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(2-adamantyl)acetate
PubChem CID1109359
Molecular FormulaC24H33N4O2S+
Molecular Weight441.62 g/mol
Exact Mass441.23
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(2-adamantyl)acetate
SMILESCc1ncc(C[n+]2csc(CCOC(=O)CC3C4CC5CC(C4)CC3C5)c2C)c(N)n1
InChIInChI=1S/C24H33N4O2S/c1-14-22(31-13-28(14)12-20-11-26-15(2)27-24(20)25)3-4-30-23(29)10-21-18-6-16-5-17(8-18)9-19(21)7-16/h11,13,16-19,21H,3-10,12H2,1-2H3,(H2,25,26,27)/q+1
InChIKeyMQISBZBPJSWDOS-UHFFFAOYSA-N
XLogP3.62
TPSA81.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-(2-adamantyl)acetate 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]ethyl 2-(2-adamantyl)acetate?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(2-adamantyl)acetate (CID 1109359) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(2-adamantyl)acetate.
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 2-(2-adamantyl)acetate?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(2-adamantyl)acetate is Cc1ncc(C[n+]2csc(CCOC(=O)CC3C4CC5CC(C4)CC3C5)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 2-(2-adamantyl)acetate?
The InChIKey is MQISBZBPJSWDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N4O2S/c1-14-22(31-13-28(14)12-20-11-26-15(2)27-24(20)25)3-4-30-23(29)10-21-18-6-16-5-17(8-18)9-19(21)7-16/h11,13,16-19,21H,3-10,12H2,1-2H3,(H2,25,26,27)/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 2-(2-adamantyl)acetate?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(2-adamantyl)acetate has a molecular weight of 441.62 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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 2-(2-adamantyl)acetate is sourced from PubChem (CID 1109359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).