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

C21H29N3OS — CID 119037589

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

4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol (PubChem CID 119037589) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
• PubChem CID: 119037589
• Molecular Formula: C21H29N3OS
• Molecular Weight: 371.55 g/mol
• Exact Mass: 371.20
• IUPAC Name: 4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
• SMILES: CC1CCC(O)C(C2CCCN2c2ncnc3sc4c(c23)CCCC4)C1
• InChI: InChI=1S/C21H29N3OS/c1-13-8-9-17(25)15(11-13)16-6-4-10-24(16)20-19-14-5-2-3-7-18(14)26-21(19)23-12-22-20/h12-13,15-17,25H,2-11H2,1H3
• InChIKey: DQSAHIGMIMYMIW-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.55
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol (CID 119037589) is 4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol.

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

The canonical SMILES for 4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol is CC1CCC(O)C(C2CCCN2c2ncnc3sc4c(c23)CCCC4)C1.

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

The InChIKey is DQSAHIGMIMYMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-13-8-9-17(25)15(11-13)16-6-4-10-24(16)20-19-14-5-2-3-7-18(14)26-21(19)23-12-22-20/h12-13,15-17,25H,2-11H2,1H3.

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

4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol has a molecular weight of 371.55 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 119037589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).