ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C21H28N4O6 — CID 17229277

IUPACethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCN(C(=O)OCC)CC2)=NC1c1ccc(OC)cc1
InChIInChI=1S/C21H28N4O6/c1-4-30-19(27)16-17(14-6-8-15(29-3)9-7-14)22-20(23-18(16)26)24-10-12-25(13-11-24)21(28)31-5-2/h6-9,16-17H,4-5,10-13H2,1-3H3,(H,22,23,26)
InChIKeyAHZGAOYLXUFXBJ-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.18
Rot. Bonds5

About ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 17229277) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID17229277
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Nameethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCN(C(=O)OCC)CC2)=NC1c1ccc(OC)cc1
InChIInChI=1S/C21H28N4O6/c1-4-30-19(27)16-17(14-6-8-15(29-3)9-7-14)22-20(23-18(16)26)24-10-12-25(13-11-24)21(28)31-5-2/h6-9,16-17H,4-5,10-13H2,1-3H3,(H,22,23,26)
InChIKeyAHZGAOYLXUFXBJ-UHFFFAOYSA-N
XLogP1.18
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R,5S)-4-(4-chlorophenyl)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27825444
ethyl (4S,5R)-2-(4-formylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29102926
ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29102929
ethyl (4S,5S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40921415
methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387274
ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17229278
ethyl (4S,5S)-4-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110465
ethyl (4R,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40964537
ethyl (4S,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975519
ethyl (4R,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975517
ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29103027
ethyl (4R,5S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110360

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 17229277) is ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(N2CCN(C(=O)OCC)CC2)=NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AHZGAOYLXUFXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-4-30-19(27)16-17(14-6-8-15(29-3)9-7-14)22-20(23-18(16)26)24-10-12-25(13-11-24)21(28)31-5-2/h6-9,16-17H,4-5,10-13H2,1-3H3,(H,22,23,26).
What are the key properties of ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 17229277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).