ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

C22H24N6O5 — CID 27863744

IUPACethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccn3)CC2)=N[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O5/c1-2-33-21(30)18-19(15-6-5-7-16(14-15)28(31)32)24-22(25-20(18)29)27-12-10-26(11-13-27)17-8-3-4-9-23-17/h3-9,14,18-19H,2,10-13H2,1H3,(H,24,25,29)/t18-,19-/m1/s1
InChIKeyCZPTUZWSRIRELH-RTBURBONSA-N
MW452.47 g/mol
LogP1.52
Rot. Bonds5

About ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27863744) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27863744
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Nameethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccn3)CC2)=N[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O5/c1-2-33-21(30)18-19(15-6-5-7-16(14-15)28(31)32)24-22(25-20(18)29)27-12-10-26(11-13-27)17-8-3-4-9-23-17/h3-9,14,18-19H,2,10-13H2,1H3,(H,24,25,29)/t18-,19-/m1/s1
InChIKeyCZPTUZWSRIRELH-RTBURBONSA-N
XLogP1.52
TPSA130.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-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 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 16653626
ethyl 2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036409
ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27863734
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 (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 98292918
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 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036417
ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159716
ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160040

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 27863744) is ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccn3)CC2)=N[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CZPTUZWSRIRELH-RTBURBONSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-2-33-21(30)18-19(15-6-5-7-16(14-15)28(31)32)24-22(25-20(18)29)27-12-10-26(11-13-27)17-8-3-4-9-23-17/h3-9,14,18-19H,2,10-13H2,1H3,(H,24,25,29)/t18-,19-/m1/s1.
What are the key properties of ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27863744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).