6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C26H28N4S — CID 2919379

About 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2919379) has the molecular formula C26H28N4S and a molecular weight of 428.61 g/mol. Its IUPAC name is 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 2919379
• Molecular Formula: C26H28N4S
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.20
• IUPAC Name: 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: CC1CCc2sc3ncnc(N4CCN(Cc5cccc6ccccc56)CC4)c3c2C1
• InChI: InChI=1S/C26H28N4S/c1-18-9-10-23-22(15-18)24-25(27-17-28-26(24)31-23)30-13-11-29(12-14-30)16-20-7-4-6-19-5-2-3-8-21(19)20/h2-8,17-18H,9-16H2,1H3
• InChIKey: SGRGRILEIUCSQH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2919379) is 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC1CCc2sc3ncnc(N4CCN(Cc5cccc6ccccc56)CC4)c3c2C1.

What is the InChIKey of 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is SGRGRILEIUCSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4S/c1-18-9-10-23-22(15-18)24-25(27-17-28-26(24)31-23)30-13-11-29(12-14-30)16-20-7-4-6-19-5-2-3-8-21(19)20/h2-8,17-18H,9-16H2,1H3.

What are the key properties of 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 428.61 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2919379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).