2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C25H20N6O3S3 — CID 166627998

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166627998) has the molecular formula C25H20N6O3S3 and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
• PubChem CID: 166627998
• Molecular Formula: C25H20N6O3S3
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.08
• IUPAC Name: 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
• SMILES: COc1cc(-c2nc(SCc3nc4ccccc4[nH]3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
• InChI: InChI=1S/C25H20N6O3S3/c1-32-18-10-14(11-19(33-2)22(18)34-3)21-15(12-26)23(37-25-27-8-9-35-25)31-24(30-21)36-13-20-28-16-6-4-5-7-17(16)29-20/h4-11H,13H2,1-3H3,(H,28,29)
• InChIKey: APIWHNODJXQXDU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 118.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166627998) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3nc4ccccc4[nH]3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC.

What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

The InChIKey is APIWHNODJXQXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3S3/c1-32-18-10-14(11-19(33-2)22(18)34-3)21-15(12-26)23(37-25-27-8-9-35-25)31-24(30-21)36-13-20-28-16-6-4-5-7-17(16)29-20/h4-11H,13H2,1-3H3,(H,28,29).

What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 548.68 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166627998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).