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

C16H16N4S — CID 14347133

IUPAC4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C16H16N4S/c1-20(2)13-7-5-12(6-8-13)18-16-17-10-9-14(19-16)15-4-3-11-21-15/h3-11H,1-2H3,(H,17,18,19)
InChIKeyHSAJVDAFGFJPRA-UHFFFAOYSA-N
MW296.40 g/mol
LogP4.01
Rot. Bonds4

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

4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine (PubChem CID 14347133) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine
PubChem CID14347133
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C16H16N4S/c1-20(2)13-7-5-12(6-8-13)18-16-17-10-9-14(19-16)15-4-3-11-21-15/h3-11H,1-2H3,(H,17,18,19)
InChIKeyHSAJVDAFGFJPRA-UHFFFAOYSA-N
XLogP4.01
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine (CID 14347133) is 4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine is CN(C)c1ccc(Nc2nccc(-c3cccs3)n2)cc1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine?
The InChIKey is HSAJVDAFGFJPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-20(2)13-7-5-12(6-8-13)18-16-17-10-9-14(19-16)15-4-3-11-21-15/h3-11H,1-2H3,(H,17,18,19).
What are the key properties of 4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine?
4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine has a molecular weight of 296.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 14347133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).