4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C16H17F2N3O4 — CID 25253349

IUPAC4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2c(=O)[nH]c(=O)c3cc(OCC(F)F)ccc32)CC1
InChIInChI=1S/C16H17F2N3O4/c17-14(18)8-25-11-1-2-13-12(7-11)15(23)19-16(24)21(13)10-3-5-20(9-22)6-4-10/h1-2,7,9-10,14H,3-6,8H2,(H,19,23,24)
InChIKeyTXEZVKHORRCRLJ-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.13
Rot. Bonds5

About 4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 25253349) has the molecular formula C16H17F2N3O4 and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
PubChem CID25253349
Molecular FormulaC16H17F2N3O4
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Name4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2c(=O)[nH]c(=O)c3cc(OCC(F)F)ccc32)CC1
InChIInChI=1S/C16H17F2N3O4/c17-14(18)8-25-11-1-2-13-12(7-11)15(23)19-16(24)21(13)10-3-5-20(9-22)6-4-10/h1-2,7,9-10,14H,3-6,8H2,(H,19,23,24)
InChIKeyTXEZVKHORRCRLJ-UHFFFAOYSA-N
XLogP1.13
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 25253349) is 4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is O=CN1CCC(n2c(=O)[nH]c(=O)c3cc(OCC(F)F)ccc32)CC1.
What is the InChIKey of 4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The InChIKey is TXEZVKHORRCRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4/c17-14(18)8-25-11-1-2-13-12(7-11)15(23)19-16(24)21(13)10-3-5-20(9-22)6-4-10/h1-2,7,9-10,14H,3-6,8H2,(H,19,23,24).
What are the key properties of 4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 353.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,2-difluoroethoxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 25253349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).