2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C20H19FN4O2 — CID 2772181

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1cccn2c(=O)c(C=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C20H19FN4O2/c1-14-3-2-8-25-18(14)22-19(17(13-26)20(25)27)24-11-9-23(10-12-24)16-6-4-15(21)5-7-16/h2-8,13H,9-12H2,1H3
InChIKeyLGPUXWKTSIGZML-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.28
Rot. Bonds3

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 2772181) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID2772181
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1cccn2c(=O)c(C=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C20H19FN4O2/c1-14-3-2-8-25-18(14)22-19(17(13-26)20(25)27)24-11-9-23(10-12-24)16-6-4-15(21)5-7-16/h2-8,13H,9-12H2,1H3
InChIKeyLGPUXWKTSIGZML-UHFFFAOYSA-N
XLogP2.28
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde 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 2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 2772181) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is Cc1cccn2c(=O)c(C=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is LGPUXWKTSIGZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-14-3-2-8-25-18(14)22-19(17(13-26)20(25)27)24-11-9-23(10-12-24)16-6-4-15(21)5-7-16/h2-8,13H,9-12H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 366.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 2772181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).