2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine

C14H12N4S — CID 70101336

IUPAC2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2nccc(-c3ccsc3)n2)c1
InChIInChI=1S/C14H12N4S/c15-10-1-2-12(16)11(7-10)14-17-5-3-13(18-14)9-4-6-19-8-9/h1-8H,15-16H2
InChIKeyWEIWHLWNANMCBO-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.04
Rot. Bonds2

About 2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine

2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine (PubChem CID 70101336) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine
PubChem CID70101336
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2nccc(-c3ccsc3)n2)c1
InChIInChI=1S/C14H12N4S/c15-10-1-2-12(16)11(7-10)14-17-5-3-13(18-14)9-4-6-19-8-9/h1-8H,15-16H2
InChIKeyWEIWHLWNANMCBO-UHFFFAOYSA-N
XLogP3.04
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine?
The IUPAC name of 2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine (CID 70101336) is 2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine?
The canonical SMILES for 2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine is Nc1ccc(N)c(-c2nccc(-c3ccsc3)n2)c1.
What is the InChIKey of 2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine?
The InChIKey is WEIWHLWNANMCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c15-10-1-2-12(16)11(7-10)14-17-5-3-13(18-14)9-4-6-19-8-9/h1-8H,15-16H2.
What are the key properties of 2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine?
2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine has a molecular weight of 268.35 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 70101336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).