1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine

C18H16N6S2 — CID 108777594

About 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine

1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine (PubChem CID 108777594) has the molecular formula C18H16N6S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
• PubChem CID: 108777594
• Molecular Formula: C18H16N6S2
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.09
• IUPAC Name: 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
• SMILES: Cc1cc(C)nc(Nc2ccc(Nc3nnc(-c4cccs4)s3)cc2)n1
• InChI: InChI=1S/C18H16N6S2/c1-11-10-12(2)20-17(19-11)21-13-5-7-14(8-6-13)22-18-24-23-16(26-18)15-4-3-9-25-15/h3-10H,1-2H3,(H,22,24)(H,19,20,21)
• InChIKey: UBPBGNAWWKSOTB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 75.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine?

The IUPAC name of 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine (CID 108777594) is 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine.

What is the SMILES notation for 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine?

The canonical SMILES for 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine is Cc1cc(C)nc(Nc2ccc(Nc3nnc(-c4cccs4)s3)cc2)n1.

What is the InChIKey of 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine?

The InChIKey is UBPBGNAWWKSOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S2/c1-11-10-12(2)20-17(19-11)21-13-5-7-14(8-6-13)22-18-24-23-16(26-18)15-4-3-9-25-15/h3-10H,1-2H3,(H,22,24)(H,19,20,21).

What are the key properties of 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine?

1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine has a molecular weight of 380.50 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 108777594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).