4-(4-thiophen-2-ylpyrimidin-2-yl)aniline

C14H11N3S — CID 116899039

IUPAC4-(4-thiophen-2-ylpyrimidin-2-yl)aniline
SMILESNc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C14H11N3S/c15-11-5-3-10(4-6-11)14-16-8-7-12(17-14)13-2-1-9-18-13/h1-9H,15H2
InChIKeyNCZWOTLTTHGEPF-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.45
Rot. Bonds2

About 4-(4-thiophen-2-ylpyrimidin-2-yl)aniline

4-(4-thiophen-2-ylpyrimidin-2-yl)aniline (PubChem CID 116899039) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-(4-thiophen-2-ylpyrimidin-2-yl)aniline.

Molecular Properties

Compound Name4-(4-thiophen-2-ylpyrimidin-2-yl)aniline
PubChem CID116899039
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name4-(4-thiophen-2-ylpyrimidin-2-yl)aniline
SMILESNc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C14H11N3S/c15-11-5-3-10(4-6-11)14-16-8-7-12(17-14)13-2-1-9-18-13/h1-9H,15H2
InChIKeyNCZWOTLTTHGEPF-UHFFFAOYSA-N
XLogP3.45
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-thiophen-2-ylpyrimidin-2-yl)aniline?
The IUPAC name of 4-(4-thiophen-2-ylpyrimidin-2-yl)aniline (CID 116899039) is 4-(4-thiophen-2-ylpyrimidin-2-yl)aniline.
What is the SMILES notation for 4-(4-thiophen-2-ylpyrimidin-2-yl)aniline?
The canonical SMILES for 4-(4-thiophen-2-ylpyrimidin-2-yl)aniline is Nc1ccc(-c2nccc(-c3cccs3)n2)cc1.
What is the InChIKey of 4-(4-thiophen-2-ylpyrimidin-2-yl)aniline?
The InChIKey is NCZWOTLTTHGEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c15-11-5-3-10(4-6-11)14-16-8-7-12(17-14)13-2-1-9-18-13/h1-9H,15H2.
What are the key properties of 4-(4-thiophen-2-ylpyrimidin-2-yl)aniline?
4-(4-thiophen-2-ylpyrimidin-2-yl)aniline has a molecular weight of 253.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-thiophen-2-ylpyrimidin-2-yl)aniline is sourced from PubChem (CID 116899039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).