3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile

C25H21ClF2N4O4 — CID 123406583

About 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile

3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile (PubChem CID 123406583) has the molecular formula C25H21ClF2N4O4 and a molecular weight of 514.92 g/mol. Its IUPAC name is 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile
• PubChem CID: 123406583
• Molecular Formula: C25H21ClF2N4O4
• Molecular Weight: 514.92 g/mol
• Exact Mass: 514.12
• IUPAC Name: 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile
• SMILES: C=C(C)C(F)(F)c1ncn(Cc2cc(C(C)=O)c(=O)[nH]c2CC)c(=O)c1Oc1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C25H21ClF2N4O4/c1-5-20-16(8-19(14(4)33)23(34)31-20)11-32-12-30-22(25(27,28)13(2)3)21(24(32)35)36-18-7-15(10-29)6-17(26)9-18/h6-9,12H,2,5,11H2,1,3-4H3,(H,31,34)
• InChIKey: QAOYPHSLSHHBEG-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 117.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.92
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile?

The IUPAC name of 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile (CID 123406583) is 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile.

What is the SMILES notation for 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile?

The canonical SMILES for 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile is C=C(C)C(F)(F)c1ncn(Cc2cc(C(C)=O)c(=O)[nH]c2CC)c(=O)c1Oc1cc(Cl)cc(C#N)c1.

What is the InChIKey of 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile?

The InChIKey is QAOYPHSLSHHBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O4/c1-5-20-16(8-19(14(4)33)23(34)31-20)11-32-12-30-22(25(27,28)13(2)3)21(24(32)35)36-18-7-15(10-29)6-17(26)9-18/h6-9,12H,2,5,11H2,1,3-4H3,(H,31,34).

What are the key properties of 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile?

3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile has a molecular weight of 514.92 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(5-acetyl-2-ethyl-6-oxo-1H-pyridin-3-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile is sourced from PubChem (CID 123406583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).