4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde

C27H30N4O5 — CID 87812926

IUPAC4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde
SMILESCCCC1CCN(c2ncnc(Oc3c(OCC)cccc3-c3ccc(C=O)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C27H30N4O5/c1-3-6-19-13-15-30(16-14-19)26-24(31(33)34)27(29-18-28-26)36-25-22(7-5-8-23(25)35-4-2)21-11-9-20(17-32)10-12-21/h5,7-12,17-19H,3-4,6,13-16H2,1-2H3
InChIKeyBGRDWAAOHKDAGX-UHFFFAOYSA-N
MW490.56 g/mol
LogP6.07
Rot. Bonds10

About 4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde

4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde (PubChem CID 87812926) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde.

Molecular Properties

Compound Name4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde
PubChem CID87812926
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde
SMILESCCCC1CCN(c2ncnc(Oc3c(OCC)cccc3-c3ccc(C=O)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C27H30N4O5/c1-3-6-19-13-15-30(16-14-19)26-24(31(33)34)27(29-18-28-26)36-25-22(7-5-8-23(25)35-4-2)21-11-9-20(17-32)10-12-21/h5,7-12,17-19H,3-4,6,13-16H2,1-2H3
InChIKeyBGRDWAAOHKDAGX-UHFFFAOYSA-N
XLogP6.07
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde?
The IUPAC name of 4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde (CID 87812926) is 4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde.
What is the SMILES notation for 4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde?
The canonical SMILES for 4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde is CCCC1CCN(c2ncnc(Oc3c(OCC)cccc3-c3ccc(C=O)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde?
The InChIKey is BGRDWAAOHKDAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-3-6-19-13-15-30(16-14-19)26-24(31(33)34)27(29-18-28-26)36-25-22(7-5-8-23(25)35-4-2)21-11-9-20(17-32)10-12-21/h5,7-12,17-19H,3-4,6,13-16H2,1-2H3.
What are the key properties of 4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde?
4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde has a molecular weight of 490.56 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde is sourced from PubChem (CID 87812926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).