2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C24H29F2N5O4 — CID 175109014

About 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 175109014) has the molecular formula C24H29F2N5O4 and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
• PubChem CID: 175109014
• Molecular Formula: C24H29F2N5O4
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
• SMILES: O=C1CCCCN1CCOc1cc(F)c(N2CCN(c3nc4c(c(=O)[nH]3)COCC4)CC2)c(F)c1
• InChI: InChI=1S/C24H29F2N5O4/c25-18-13-16(35-12-10-29-5-2-1-3-21(29)32)14-19(26)22(18)30-6-8-31(9-7-30)24-27-20-4-11-34-15-17(20)23(33)28-24/h13-14H,1-12,15H2,(H,27,28,33)
• InChIKey: MGVLGTQMJDVFJR-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 91.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 175109014) is 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=C1CCCCN1CCOc1cc(F)c(N2CCN(c3nc4c(c(=O)[nH]3)COCC4)CC2)c(F)c1.

What is the InChIKey of 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?

The InChIKey is MGVLGTQMJDVFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O4/c25-18-13-16(35-12-10-29-5-2-1-3-21(29)32)14-19(26)22(18)30-6-8-31(9-7-30)24-27-20-4-11-34-15-17(20)23(33)28-24/h13-14H,1-12,15H2,(H,27,28,33).

What are the key properties of 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?

2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 489.52 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,6-difluoro-4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 175109014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).