4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C29H29F2N5O5 — CID 59587337

About 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587337) has the molecular formula C29H29F2N5O5 and a molecular weight of 565.58 g/mol. Its IUPAC name is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 59587337
• Molecular Formula: C29H29F2N5O5
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.21
• IUPAC Name: 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• SMILES: COc1cc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1-c1cncnc1
• InChI: InChI=1S/C29H29F2N5O5/c1-40-27-10-19(2-4-24(27)20-14-32-17-33-15-20)16-35-28(38)25-11-22(41-23(12-30)13-31)3-5-26(25)36(29(35)39)21-6-8-34(18-37)9-7-21/h2-5,10-11,14-15,17-18,21,23H,6-9,12-13,16H2,1H3
• InChIKey: IKHSRDQXWBXJLH-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 108.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587337) is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is COc1cc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1-c1cncnc1.

What is the InChIKey of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is IKHSRDQXWBXJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O5/c1-40-27-10-19(2-4-24(27)20-14-32-17-33-15-20)16-35-28(38)25-11-22(41-23(12-30)13-31)3-5-26(25)36(29(35)39)21-6-8-34(18-37)9-7-21/h2-5,10-11,14-15,17-18,21,23H,6-9,12-13,16H2,1H3.

What are the key properties of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 565.58 g/mol, XLogP of 3.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).