4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid

C11H11IN4O2S — CID 89258322

IUPAC4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(Nc2cc(I)nc(C)n2)sc1C(=O)O
InChIInChI=1S/C11H11IN4O2S/c1-3-6-9(10(17)18)19-11(15-6)16-8-4-7(12)13-5(2)14-8/h4H,3H2,1-2H3,(H,17,18)(H,13,14,15,16)
InChIKeyXSAWFSXYUSTRQK-UHFFFAOYSA-N
MW390.21 g/mol
LogP2.85
Rot. Bonds4

About 4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid

4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 89258322) has the molecular formula C11H11IN4O2S and a molecular weight of 390.21 g/mol. Its IUPAC name is 4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID89258322
Molecular FormulaC11H11IN4O2S
Molecular Weight390.21 g/mol
Exact Mass389.96
IUPAC Name4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(Nc2cc(I)nc(C)n2)sc1C(=O)O
InChIInChI=1S/C11H11IN4O2S/c1-3-6-9(10(17)18)19-11(15-6)16-8-4-7(12)13-5(2)14-8/h4H,3H2,1-2H3,(H,17,18)(H,13,14,15,16)
InChIKeyXSAWFSXYUSTRQK-UHFFFAOYSA-N
XLogP2.85
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-(2,4,6-trimethylanilino)-1,3-thiazole-5-carboxylic acid
CID 82065165
4-ethyl-2-(4-methoxyanilino)-1,3-thiazole-5-carboxylic acid
CID 82065160
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 89258443
2-(2,5-dimethylanilino)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82065210
2-(2,4-dimethylanilino)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82065229
2-[[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 141147103
(6-ethyl-5-iodo-2-pyridinyl)carbamic acid
CID 150133379
2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid
CID 61477397
methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate
CID 18672263
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
4-methyl-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 80570340
4-ethyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 19885472

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid (CID 89258322) is 4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid is CCc1nc(Nc2cc(I)nc(C)n2)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XSAWFSXYUSTRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O2S/c1-3-6-9(10(17)18)19-11(15-6)16-8-4-7(12)13-5(2)14-8/h4H,3H2,1-2H3,(H,17,18)(H,13,14,15,16).
What are the key properties of 4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 390.21 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 89258322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).