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

C19H26N4O3 — CID 666217

IUPACethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCN(CC)CC2)=NC1c1ccccc1
InChIInChI=1S/C19H26N4O3/c1-3-22-10-12-23(13-11-22)19-20-16(14-8-6-5-7-9-14)15(17(24)21-19)18(25)26-4-2/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,20,21,24)
InChIKeySIAAQQFDIDRFLF-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.03
Rot. Bonds4

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

ethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 666217) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID666217
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nameethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCN(CC)CC2)=NC1c1ccccc1
InChIInChI=1S/C19H26N4O3/c1-3-22-10-12-23(13-11-22)19-20-16(14-8-6-5-7-9-14)15(17(24)21-19)18(25)26-4-2/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,20,21,24)
InChIKeySIAAQQFDIDRFLF-UHFFFAOYSA-N
XLogP1.03
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 666217) is ethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(N2CCN(CC)CC2)=NC1c1ccccc1.
What is the InChIKey of ethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SIAAQQFDIDRFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-3-22-10-12-23(13-11-22)19-20-16(14-8-6-5-7-9-14)15(17(24)21-19)18(25)26-4-2/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,20,21,24).
What are the key properties of ethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 666217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).