4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde

C16H16N4O4 — CID 166632766

IUPAC4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C16H16N4O4/c21-10-11-1-3-12(4-2-11)19-5-7-20(8-6-19)15(23)13-9-14(22)18-16(24)17-13/h1-4,9-10H,5-8H2,(H2,17,18,22,24)
InChIKeyGMODVYRUVYWUMK-UHFFFAOYSA-N
MW328.33 g/mol
LogP-0.16
Rot. Bonds3

About 4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde

4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde (PubChem CID 166632766) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde
PubChem CID166632766
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C16H16N4O4/c21-10-11-1-3-12(4-2-11)19-5-7-20(8-6-19)15(23)13-9-14(22)18-16(24)17-13/h1-4,9-10H,5-8H2,(H2,17,18,22,24)
InChIKeyGMODVYRUVYWUMK-UHFFFAOYSA-N
XLogP-0.16
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]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-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde (CID 166632766) is 4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde is O=Cc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde?
The InChIKey is GMODVYRUVYWUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c21-10-11-1-3-12(4-2-11)19-5-7-20(8-6-19)15(23)13-9-14(22)18-16(24)17-13/h1-4,9-10H,5-8H2,(H2,17,18,22,24).
What are the key properties of 4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde?
4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde has a molecular weight of 328.33 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 166632766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).