5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol

C16H23N3OS — CID 2791856

About 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol

5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol (PubChem CID 2791856) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol.

Molecular Properties

• Compound Name: 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
• PubChem CID: 2791856
• Molecular Formula: C16H23N3OS
• Molecular Weight: 305.45 g/mol
• Exact Mass: 305.16
• IUPAC Name: 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
• SMILES: CC1CCc2c(sc3ncnc(NCCCCCO)c23)C1
• InChI: InChI=1S/C16H23N3OS/c1-11-5-6-12-13(9-11)21-16-14(12)15(18-10-19-16)17-7-3-2-4-8-20/h10-11,20H,2-9H2,1H3,(H,17,18,19)
• InChIKey: GBLIZCKGLAOHKA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.45
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol?

The IUPAC name of 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol (CID 2791856) is 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol.

What is the SMILES notation for 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol?

The canonical SMILES for 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol is CC1CCc2c(sc3ncnc(NCCCCCO)c23)C1.

What is the InChIKey of 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol?

The InChIKey is GBLIZCKGLAOHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-11-5-6-12-13(9-11)21-16-14(12)15(18-10-19-16)17-7-3-2-4-8-20/h10-11,20H,2-9H2,1H3,(H,17,18,19).

What are the key properties of 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol?

5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol has a molecular weight of 305.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol is sourced from PubChem (CID 2791856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).