2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone

C25H25N3O2S — CID 18560595

About 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 18560595) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone
• PubChem CID: 18560595
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone
• SMILES: Cc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)N1CCCCC1)O2
• InChI: InChI=1S/C25H25N3O2S/c1-17-10-11-21-19(14-17)15-20-24(30-21)26-23(18-8-4-2-5-9-18)27-25(20)31-16-22(29)28-12-6-3-7-13-28/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3
• InChIKey: LTKWIEROASRAMT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 18560595) is 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone is Cc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)N1CCCCC1)O2.

What is the InChIKey of 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone?

The InChIKey is LTKWIEROASRAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-10-11-21-19(14-17)15-20-24(30-21)26-23(18-8-4-2-5-9-18)27-25(20)31-16-22(29)28-12-6-3-7-13-28/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3.

What are the key properties of 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone?

2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 431.56 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 18560595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).