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

C13H10N4O2S — CID 751871

IUPAC4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESOc1ccc(-c2csc(Nc3ncccn3)n2)c(O)c1
InChIInChI=1S/C13H10N4O2S/c18-8-2-3-9(11(19)6-8)10-7-20-13(16-10)17-12-14-4-1-5-15-12/h1-7,18-19H,(H,14,15,16,17)
InChIKeyMLBOFVIJSTYQSB-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.75
Rot. Bonds3

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

4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol (PubChem CID 751871) 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-1,3-diol.

Molecular Properties

Compound Name4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol
PubChem CID751871
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESOc1ccc(-c2csc(Nc3ncccn3)n2)c(O)c1
InChIInChI=1S/C13H10N4O2S/c18-8-2-3-9(11(19)6-8)10-7-20-13(16-10)17-12-14-4-1-5-15-12/h1-7,18-19H,(H,14,15,16,17)
InChIKeyMLBOFVIJSTYQSB-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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol?
The IUPAC name of 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol (CID 751871) is 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol?
The canonical SMILES for 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol is Oc1ccc(-c2csc(Nc3ncccn3)n2)c(O)c1.
What is the InChIKey of 4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol?
The InChIKey is MLBOFVIJSTYQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-8-2-3-9(11(19)6-8)10-7-20-13(16-10)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-1,3-diol?
4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-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-1,3-diol is sourced from PubChem (CID 751871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).