ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate

C20H32N4O5 — CID 146223686

IUPACethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(CCOCCC(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C20H32N4O5/c1-5-28-18(26)16-14-21-19(22-15-16)24-9-7-23(8-10-24)11-13-27-12-6-17(25)29-20(2,3)4/h14-15H,5-13H2,1-4H3
InChIKeyLAERVNKVGRFPCR-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.52
Rot. Bonds9

About ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 146223686) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID146223686
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Nameethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(CCOCCC(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C20H32N4O5/c1-5-28-18(26)16-14-21-19(22-15-16)24-9-7-23(8-10-24)11-13-27-12-6-17(25)29-20(2,3)4/h14-15H,5-13H2,1-4H3
InChIKeyLAERVNKVGRFPCR-UHFFFAOYSA-N
XLogP1.52
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223682
2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 158210393
tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate
CID 176892291
ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372335
ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]morpholin-4-yl]pyrimidine-5-carboxylate
CID 159817251
tert-butyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate
CID 115580851
2-[4-[2-[3-[(2R)-4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 153276648
tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate
CID 155795223
ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372444
2-[4-[2-[3-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 146223768
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
CID 146223687
2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 142706032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate (CID 146223686) is ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(CCOCCC(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is LAERVNKVGRFPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-5-28-18(26)16-14-21-19(22-15-16)24-9-7-23(8-10-24)11-13-27-12-6-17(25)29-20(2,3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 1.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 146223686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).