ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C22H27N5O4S — CID 41019263

About ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 41019263) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate
• PubChem CID: 41019263
• Molecular Formula: C22H27N5O4S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.18
• IUPAC Name: ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)CC1
• InChI: InChI=1S/C22H27N5O4S/c1-2-31-22(30)26-11-9-25(10-12-26)19(28)15-32-20-17-6-3-7-18(17)27(21(29)24-20)14-16-5-4-8-23-13-16/h4-5,8,13H,2-3,6-7,9-12,14-15H2,1H3
• InChIKey: OQQZONYKWHJGCK-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 41019263) is ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)CC1.

What is the InChIKey of ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate?

The InChIKey is OQQZONYKWHJGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-2-31-22(30)26-11-9-25(10-12-26)19(28)15-32-20-17-6-3-7-18(17)27(21(29)24-20)14-16-5-4-8-23-13-16/h4-5,8,13H,2-3,6-7,9-12,14-15H2,1H3.

What are the key properties of ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate?

ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 457.56 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 41019263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).