6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine

C22H22ClN7OS — CID 19139138

About 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine

6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (PubChem CID 19139138) has the molecular formula C22H22ClN7OS and a molecular weight of 467.99 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
• PubChem CID: 19139138
• Molecular Formula: C22H22ClN7OS
• Molecular Weight: 467.99 g/mol
• Exact Mass: 467.13
• IUPAC Name: 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
• SMILES: COc1ccc2nc(Nc3ncnc(N4CCN(c5cccc(Cl)c5)CC4)c3N)sc2c1
• InChI: InChI=1S/C22H22ClN7OS/c1-31-16-5-6-17-18(12-16)32-22(27-17)28-20-19(24)21(26-13-25-20)30-9-7-29(8-10-30)15-4-2-3-14(23)11-15/h2-6,11-13H,7-10,24H2,1H3,(H,25,26,27,28)
• InChIKey: VZIDTWMGFIIDJP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.99
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?

The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (CID 19139138) is 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.

What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?

The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is COc1ccc2nc(Nc3ncnc(N4CCN(c5cccc(Cl)c5)CC4)c3N)sc2c1.

What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?

The InChIKey is VZIDTWMGFIIDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7OS/c1-31-16-5-6-17-18(12-16)32-22(27-17)28-20-19(24)21(26-13-25-20)30-9-7-29(8-10-30)15-4-2-3-14(23)11-15/h2-6,11-13H,7-10,24H2,1H3,(H,25,26,27,28).

What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?

6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine has a molecular weight of 467.99 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19139138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).