4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol

C14H11N3OS — CID 11587099

IUPAC4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol
SMILESOc1ccc(Nc2ncc(-c3ccsc3)cn2)cc1
InChIInChI=1S/C14H11N3OS/c18-13-3-1-12(2-4-13)17-14-15-7-11(8-16-14)10-5-6-19-9-10/h1-9,18H,(H,15,16,17)
InChIKeyHADQXDRVUGCIPZ-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.65
Rot. Bonds3

About 4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol

4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol (PubChem CID 11587099) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol.

Molecular Properties

Compound Name4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol
PubChem CID11587099
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol
SMILESOc1ccc(Nc2ncc(-c3ccsc3)cn2)cc1
InChIInChI=1S/C14H11N3OS/c18-13-3-1-12(2-4-13)17-14-15-7-11(8-16-14)10-5-6-19-9-10/h1-9,18H,(H,15,16,17)
InChIKeyHADQXDRVUGCIPZ-UHFFFAOYSA-N
XLogP3.65
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol?
The IUPAC name of 4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol (CID 11587099) is 4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol.
What is the SMILES notation for 4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol?
The canonical SMILES for 4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol is Oc1ccc(Nc2ncc(-c3ccsc3)cn2)cc1.
What is the InChIKey of 4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol?
The InChIKey is HADQXDRVUGCIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c18-13-3-1-12(2-4-13)17-14-15-7-11(8-16-14)10-5-6-19-9-10/h1-9,18H,(H,15,16,17).
What are the key properties of 4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol?
4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol has a molecular weight of 269.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol is sourced from PubChem (CID 11587099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).