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

C25H35N4O2S+ — CID 2852266

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(3-methyl-1-adamantyl)acetate
SMILESCc1ncc(C[n+]2csc(CCOC(=O)CC34CC5CC(CC(C)(C5)C3)C4)c2C)c(N)n1
InChIInChI=1S/C25H35N4O2S/c1-16-21(32-15-29(16)13-20-12-27-17(2)28-23(20)26)4-5-31-22(30)11-25-9-18-6-19(10-25)8-24(3,7-18)14-25/h12,15,18-19H,4-11,13-14H2,1-3H3,(H2,26,27,28)/q+1
InChIKeyAKGYQQFVCAQKHR-UHFFFAOYSA-N
MW455.65 g/mol
LogP4.16
Rot. Bonds7

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

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(3-methyl-1-adamantyl)acetate (PubChem CID 2852266) has the molecular formula C25H35N4O2S+ and a molecular weight of 455.65 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-(3-methyl-1-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-(3-methyl-1-adamantyl)acetate
PubChem CID2852266
Molecular FormulaC25H35N4O2S+
Molecular Weight455.65 g/mol
Exact Mass455.25
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(3-methyl-1-adamantyl)acetate
SMILESCc1ncc(C[n+]2csc(CCOC(=O)CC34CC5CC(CC(C)(C5)C3)C4)c2C)c(N)n1
InChIInChI=1S/C25H35N4O2S/c1-16-21(32-15-29(16)13-20-12-27-17(2)28-23(20)26)4-5-31-22(30)11-25-9-18-6-19(10-25)8-24(3,7-18)14-25/h12,15,18-19H,4-11,13-14H2,1-3H3,(H2,26,27,28)/q+1
InChIKeyAKGYQQFVCAQKHR-UHFFFAOYSA-N
XLogP4.16
TPSA81.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.16
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-(3-methyl-1-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-(3-methyl-1-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-(3-methyl-1-adamantyl)acetate (CID 2852266) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(3-methyl-1-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-(3-methyl-1-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-(3-methyl-1-adamantyl)acetate is Cc1ncc(C[n+]2csc(CCOC(=O)CC34CC5CC(CC(C)(C5)C3)C4)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-(3-methyl-1-adamantyl)acetate?
The InChIKey is AKGYQQFVCAQKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N4O2S/c1-16-21(32-15-29(16)13-20-12-27-17(2)28-23(20)26)4-5-31-22(30)11-25-9-18-6-19(10-25)8-24(3,7-18)14-25/h12,15,18-19H,4-11,13-14H2,1-3H3,(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 2-(3-methyl-1-adamantyl)acetate?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(3-methyl-1-adamantyl)acetate has a molecular weight of 455.65 g/mol, XLogP of 4.16, 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-(3-methyl-1-adamantyl)acetate is sourced from PubChem (CID 2852266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).