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

C12H14N4O4S — CID 115354779

IUPAC2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NCCc2nc(C(=O)O)cs2)n1
InChIInChI=1S/C12H14N4O4S/c1-19-8-5-9(20-2)16-12(15-8)13-4-3-10-14-7(6-21-10)11(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)(H,13,15,16)
InChIKeyAGWZAHCFNYIYOD-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.30
Rot. Bonds7

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

2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 115354779) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID115354779
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NCCc2nc(C(=O)O)cs2)n1
InChIInChI=1S/C12H14N4O4S/c1-19-8-5-9(20-2)16-12(15-8)13-4-3-10-14-7(6-21-10)11(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)(H,13,15,16)
InChIKeyAGWZAHCFNYIYOD-UHFFFAOYSA-N
XLogP1.30
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372427
2-[2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 137342477
2-(aminomethyl)-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-4-carboxamide
CID 107625791
2-[2-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373952
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82303210
2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114105269
2-[2-[(6-propylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374330
2-[2-(propylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374878
2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569
2-[2-[(2-carbamoyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373373
2-[[(4-methoxythiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81126813
2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373777

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 115354779) is 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is COc1cc(OC)nc(NCCc2nc(C(=O)O)cs2)n1.
What is the InChIKey of 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AGWZAHCFNYIYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-19-8-5-9(20-2)16-12(15-8)13-4-3-10-14-7(6-21-10)11(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)(H,13,15,16).
What are the key properties of 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 310.34 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115354779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).