N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide

C25H25F2N3O5 — CID 158222621

About N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide

N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide (PubChem CID 158222621) has the molecular formula C25H25F2N3O5 and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide
• PubChem CID: 158222621
• Molecular Formula: C25H25F2N3O5
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.18
• IUPAC Name: N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCOCC1Cc1ncc2c(n1)C=C(C(=O)c1c(F)c(OC)cc(OC)c1F)C2
• InChI: InChI=1S/C25H25F2N3O5/c1-4-21(31)30-16-5-6-35-12-15(16)9-20-28-11-14-7-13(8-17(14)29-20)25(32)22-23(26)18(33-2)10-19(34-3)24(22)27/h4,8,10-11,15-16H,1,5-7,9,12H2,2-3H3,(H,30,31)
• InChIKey: UREPGMYJSSJKPR-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide (CID 158222621) is N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide is C=CC(=O)NC1CCOCC1Cc1ncc2c(n1)C=C(C(=O)c1c(F)c(OC)cc(OC)c1F)C2.

What is the InChIKey of N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide?

The InChIKey is UREPGMYJSSJKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O5/c1-4-21(31)30-16-5-6-35-12-15(16)9-20-28-11-14-7-13(8-17(14)29-20)25(32)22-23(26)18(33-2)10-19(34-3)24(22)27/h4,8,10-11,15-16H,1,5-7,9,12H2,2-3H3,(H,30,31).

What are the key properties of N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide?

N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide has a molecular weight of 485.49 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 158222621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).