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

C24H27N5O5 — CID 17036417

IUPACethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N5O5/c1-2-34-23(31)20-21(18-8-10-19(11-9-18)29(32)33)25-24(26-22(20)30)28-14-12-27(13-15-28)16-17-6-4-3-5-7-17/h3-11,20-21H,2,12-16H2,1H3,(H,25,26,30)
InChIKeyHCZUQGXMVNWSNX-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.12
Rot. Bonds6

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

ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 17036417) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID17036417
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Nameethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N5O5/c1-2-34-23(31)20-21(18-8-10-19(11-9-18)29(32)33)25-24(26-22(20)30)28-14-12-27(13-15-28)16-17-6-4-3-5-7-17/h3-11,20-21H,2,12-16H2,1H3,(H,25,26,30)
InChIKeyHCZUQGXMVNWSNX-UHFFFAOYSA-N
XLogP2.12
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 17036417) is ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HCZUQGXMVNWSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-2-34-23(31)20-21(18-8-10-19(11-9-18)29(32)33)25-24(26-22(20)30)28-14-12-27(13-15-28)16-17-6-4-3-5-7-17/h3-11,20-21H,2,12-16H2,1H3,(H,25,26,30).
What are the key properties of ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 17036417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).