5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine

C18H22N6OS — CID 99937943

About 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine

5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine (PubChem CID 99937943) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
• PubChem CID: 99937943
• Molecular Formula: C18H22N6OS
• Molecular Weight: 370.48 g/mol
• Exact Mass: 370.16
• IUPAC Name: 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
• SMILES: CN(Cc1cnc(NC[C@H]2CCCO2)nc1)Cc1ccc2nsnc2c1
• InChI: InChI=1S/C18H22N6OS/c1-24(11-13-4-5-16-17(7-13)23-26-22-16)12-14-8-19-18(20-9-14)21-10-15-3-2-6-25-15/h4-5,7-9,15H,2-3,6,10-12H2,1H3,(H,19,20,21)/t15-/m1/s1
• InChIKey: SCJNNDGFIYGUOJ-OAHLLOKOSA-N
• XLogP: 2.70
• TPSA: 76.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.48
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine?

The IUPAC name of 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine (CID 99937943) is 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine?

The canonical SMILES for 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine is CN(Cc1cnc(NC[C@H]2CCCO2)nc1)Cc1ccc2nsnc2c1.

What is the InChIKey of 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine?

The InChIKey is SCJNNDGFIYGUOJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-24(11-13-4-5-16-17(7-13)23-26-22-16)12-14-8-19-18(20-9-14)21-10-15-3-2-6-25-15/h4-5,7-9,15H,2-3,6,10-12H2,1H3,(H,19,20,21)/t15-/m1/s1.

What are the key properties of 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine?

5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine has a molecular weight of 370.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 99937943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).