4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol

C13H10N4O2S — CID 751856

IUPAC4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(Nc3ncccn3)n2)cc1O
InChIInChI=1S/C13H10N4O2S/c18-10-3-2-8(6-11(10)19)9-7-20-13(16-9)17-12-14-4-1-5-15-12/h1-7,18-19H,(H,14,15,16,17)
InChIKeyAXEGYQIJLMUXKW-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.75
Rot. Bonds3

About 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol

4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 751856) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID751856
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(Nc3ncccn3)n2)cc1O
InChIInChI=1S/C13H10N4O2S/c18-10-3-2-8(6-11(10)19)9-7-20-13(16-9)17-12-14-4-1-5-15-12/h1-7,18-19H,(H,14,15,16,17)
InChIKeyAXEGYQIJLMUXKW-UHFFFAOYSA-N
XLogP2.75
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydrazinyl-1,3-thiazol-4-yl)benzene-1,2-diol
CID 839872
4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 962878
4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 51108278
4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 2177996
4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 2928782
4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 892965
N-pyrimidin-2-yl-4-thiophen-2-yl-1,3-thiazol-2-amine;hydrobromide
CID 5344926
4-(2-hydrazinyl-1,3-thiazol-4-yl)-2-methylphenol
CID 7172164
2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 5100614
4-(4-phenyl-1,3-thiazol-2-yl)benzene-1,2-diol
CID 169215045
4-(3,4-dimethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 556017
N-(4,6-dimethylpyrimidin-2-yl)-4-naphthalen-2-yl-1,3-thiazol-2-amine
CID 108774081

Frequently Asked Questions

What is the IUPAC name of 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol (CID 751856) is 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol is Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1O.
What is the InChIKey of 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is AXEGYQIJLMUXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-10-3-2-8(6-11(10)19)9-7-20-13(16-9)17-12-14-4-1-5-15-12/h1-7,18-19H,(H,14,15,16,17).
What are the key properties of 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 286.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 751856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).