ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C23H24ClN5O5 — CID 29110620

IUPACethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H24ClN5O5/c1-2-34-22(31)19-20(15-4-3-5-18(14-15)29(32)33)25-23(26-21(19)30)28-12-10-27(11-13-28)17-8-6-16(24)7-9-17/h3-9,14,19-20H,2,10-13H2,1H3,(H,25,26,30)/t19-,20-/m0/s1
InChIKeyOLOKQVHQVSGRKK-PMACEKPBSA-N
MW485.93 g/mol
LogP2.78
Rot. Bonds5

About ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29110620) has the molecular formula C23H24ClN5O5 and a molecular weight of 485.93 g/mol. Its IUPAC name is ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29110620
Molecular FormulaC23H24ClN5O5
Molecular Weight485.93 g/mol
Exact Mass485.15
IUPAC Nameethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H24ClN5O5/c1-2-34-22(31)19-20(15-4-3-5-18(14-15)29(32)33)25-23(26-21(19)30)28-12-10-27(11-13-28)17-8-6-16(24)7-9-17/h3-9,14,19-20H,2,10-13H2,1H3,(H,25,26,30)/t19-,20-/m0/s1
InChIKeyOLOKQVHQVSGRKK-PMACEKPBSA-N
XLogP2.78
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 52.78
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 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 16653626
ethyl (4S,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110583
ethyl 2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036409
ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27863744
ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 16653603
ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160040
ethyl (4R,5R)-4-(3-chlorophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455900
ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036448
ethyl (4R,5S)-4-(4-chlorophenyl)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29103143
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 (4R,5S)-4-(4-chlorophenyl)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27825444

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29110620) is ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=N[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OLOKQVHQVSGRKK-PMACEKPBSA-N. The full InChI is InChI=1S/C23H24ClN5O5/c1-2-34-22(31)19-20(15-4-3-5-18(14-15)29(32)33)25-23(26-21(19)30)28-12-10-27(11-13-28)17-8-6-16(24)7-9-17/h3-9,14,19-20H,2,10-13H2,1H3,(H,25,26,30)/t19-,20-/m0/s1.
What are the key properties of ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 485.93 g/mol, XLogP of 2.78, 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-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29110620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).