ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C23H24FN5O5 — CID 29159716

IUPACethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3ccccc3F)CC2)=N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24FN5O5/c1-2-34-22(31)19-20(15-7-9-16(10-8-15)29(32)33)25-23(26-21(19)30)28-13-11-27(12-14-28)18-6-4-3-5-17(18)24/h3-10,19-20H,2,11-14H2,1H3,(H,25,26,30)/t19-,20-/m0/s1
InChIKeyRVSQSXOHBCRVNT-PMACEKPBSA-N
MW469.47 g/mol
LogP2.26
Rot. Bonds5

About ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29159716) has the molecular formula C23H24FN5O5 and a molecular weight of 469.47 g/mol. Its IUPAC name is ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29159716
Molecular FormulaC23H24FN5O5
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Nameethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3ccccc3F)CC2)=N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24FN5O5/c1-2-34-22(31)19-20(15-7-9-16(10-8-15)29(32)33)25-23(26-21(19)30)28-13-11-27(12-14-28)18-6-4-3-5-17(18)24/h3-10,19-20H,2,11-14H2,1H3,(H,25,26,30)/t19-,20-/m0/s1
InChIKeyRVSQSXOHBCRVNT-PMACEKPBSA-N
XLogP2.26
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.26
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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Related Compounds

ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159555
ethyl (4R,5R)-4-(4-nitrophenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455867
ethyl (4R,5R)-4-(4-nitrophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41111304
ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036417
ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 98292918
ethyl (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110492
ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110579
ethyl (4R,5S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110360
ethyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17324446
ethyl (4S,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110583
ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110620
ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41088021

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29159716) is ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3ccccc3F)CC2)=N[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RVSQSXOHBCRVNT-PMACEKPBSA-N. The full InChI is InChI=1S/C23H24FN5O5/c1-2-34-22(31)19-20(15-7-9-16(10-8-15)29(32)33)25-23(26-21(19)30)28-13-11-27(12-14-28)18-6-4-3-5-17(18)24/h3-10,19-20H,2,11-14H2,1H3,(H,25,26,30)/t19-,20-/m0/s1.
What are the key properties of ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 469.47 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29159716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).