4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C28H34F2N4O5 — CID 59587099

About 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587099) has the molecular formula C28H34F2N4O5 and a molecular weight of 544.60 g/mol. Its IUPAC name is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 59587099
• Molecular Formula: C28H34F2N4O5
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.25
• IUPAC Name: 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• SMILES: CN(C)CCOc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1
• InChI: InChI=1S/C28H34F2N4O5/c1-31(2)13-14-38-22-5-3-20(4-6-22)18-33-27(36)25-15-23(39-24(16-29)17-30)7-8-26(25)34(28(33)37)21-9-11-32(19-35)12-10-21/h3-8,15,19,21,24H,9-14,16-18H2,1-2H3
• InChIKey: VHURJEQDJULMQN-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 86.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587099) is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is CN(C)CCOc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1.

What is the InChIKey of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is VHURJEQDJULMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O5/c1-31(2)13-14-38-22-5-3-20(4-6-22)18-33-27(36)25-15-23(39-24(16-29)17-30)7-8-26(25)34(28(33)37)21-9-11-32(19-35)12-10-21/h3-8,15,19,21,24H,9-14,16-18H2,1-2H3.

What are the key properties of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 544.60 g/mol, XLogP of 2.63, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).