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

C24H31F2N5O3 — CID 137196808

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

2-[4-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 137196808) has the molecular formula C24H31F2N5O3 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[4-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
• PubChem CID: 137196808
• Molecular Formula: C24H31F2N5O3
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.24
• IUPAC Name: 2-[4-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(N2CCN(c3c(F)cc(OCCN4CCCCC4)cc3F)CC2)nc2c1COCC2
• InChI: InChI=1S/C24H31F2N5O3/c25-19-14-17(34-13-11-29-5-2-1-3-6-29)15-20(26)22(19)30-7-9-31(10-8-30)24-27-21-4-12-33-16-18(21)23(32)28-24/h14-15H,1-13,16H2,(H,27,28,32)
• InChIKey: IQUYZJSCGISCMY-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 73.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	2.31
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-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 137196808) is 2-[4-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(N2CCN(c3c(F)cc(OCCN4CCCCC4)cc3F)CC2)nc2c1COCC2.

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

The InChIKey is IQUYZJSCGISCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N5O3/c25-19-14-17(34-13-11-29-5-2-1-3-6-29)15-20(26)22(19)30-7-9-31(10-8-30)24-27-21-4-12-33-16-18(21)23(32)28-24/h14-15H,1-13,16H2,(H,27,28,32).

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

2-[4-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 475.54 g/mol, XLogP of 2.31, 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-piperidin-1-ylethoxy)phenyl]piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137196808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).