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

C25H27F2N3O6S — CID 59587170

IUPAC4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESCS(=O)(=O)c1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1
InChIInChI=1S/C25H27F2N3O6S/c1-37(34,35)21-5-2-17(3-6-21)15-29-24(32)22-12-19(36-20(13-26)14-27)4-7-23(22)30(25(29)33)18-8-10-28(16-31)11-9-18/h2-7,12,16,18,20H,8-11,13-15H2,1H3
InChIKeyPMXVAFCTAMAHDO-UHFFFAOYSA-N
MW535.57 g/mol
LogP2.09
Rot. Bonds9

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

4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587170) has the molecular formula C25H27F2N3O6S and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
PubChem CID59587170
Molecular FormulaC25H27F2N3O6S
Molecular Weight535.57 g/mol
Exact Mass535.16
IUPAC Name4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESCS(=O)(=O)c1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1
InChIInChI=1S/C25H27F2N3O6S/c1-37(34,35)21-5-2-17(3-6-21)15-29-24(32)22-12-19(36-20(13-26)14-27)4-7-23(22)30(25(29)33)18-8-10-28(16-31)11-9-18/h2-7,12,16,18,20H,8-11,13-15H2,1H3
InChIKeyPMXVAFCTAMAHDO-UHFFFAOYSA-N
XLogP2.09
TPSA107.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587170) is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is CS(=O)(=O)c1ccc(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-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The InChIKey is PMXVAFCTAMAHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O6S/c1-37(34,35)21-5-2-17(3-6-21)15-29-24(32)22-12-19(36-20(13-26)14-27)4-7-23(22)30(25(29)33)18-8-10-28(16-31)11-9-18/h2-7,12,16,18,20H,8-11,13-15H2,1H3.
What are the key properties of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 535.57 g/mol, XLogP of 2.09, 9 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-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).