2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

C16H14N8S — CID 19141313

About 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 19141313) has the molecular formula C16H14N8S and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

• Compound Name: 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
• PubChem CID: 19141313
• Molecular Formula: C16H14N8S
• Molecular Weight: 350.41 g/mol
• Exact Mass: 350.11
• IUPAC Name: 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
• SMILES: Cc1cccc2sc(Nc3ncnc(N(CC#N)CC#N)c3N)nc12
• InChI: InChI=1S/C16H14N8S/c1-10-3-2-4-11-13(10)22-16(25-11)23-14-12(19)15(21-9-20-14)24(7-5-17)8-6-18/h2-4,9H,7-8,19H2,1H3,(H,20,21,22,23)
• InChIKey: DAKPKSLQBZVYEH-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 127.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.41
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?

The IUPAC name of 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (CID 19141313) is 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.

What is the SMILES notation for 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?

The canonical SMILES for 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is Cc1cccc2sc(Nc3ncnc(N(CC#N)CC#N)c3N)nc12.

What is the InChIKey of 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?

The InChIKey is DAKPKSLQBZVYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8S/c1-10-3-2-4-11-13(10)22-16(25-11)23-14-12(19)15(21-9-20-14)24(7-5-17)8-6-18/h2-4,9H,7-8,19H2,1H3,(H,20,21,22,23).

What are the key properties of 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?

2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 350.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 19141313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).