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

C18H21N5O6 — CID 29159555

IUPACethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(C=O)CC2)=N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N5O6/c1-2-29-17(26)14-15(12-3-5-13(6-4-12)23(27)28)19-18(20-16(14)25)22-9-7-21(11-24)8-10-22/h3-6,11,14-15H,2,7-10H2,1H3,(H,19,20,25)/t14-,15+/m0/s1
InChIKeyQNVNDDRJGAMRFG-LSDHHAIUSA-N
MW403.40 g/mol
LogP0.08
Rot. Bonds5

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

ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29159555) has the molecular formula C18H21N5O6 and a molecular weight of 403.40 g/mol. Its IUPAC name is ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29159555
Molecular FormulaC18H21N5O6
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Nameethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(C=O)CC2)=N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N5O6/c1-2-29-17(26)14-15(12-3-5-13(6-4-12)23(27)28)19-18(20-16(14)25)22-9-7-21(11-24)8-10-22/h3-6,11,14-15H,2,7-10H2,1H3,(H,19,20,25)/t14-,15+/m0/s1
InChIKeyQNVNDDRJGAMRFG-LSDHHAIUSA-N
XLogP0.08
TPSA134.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (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 (4S,5R)-2-(4-formylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29102926
ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29102929
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)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 98292918
ethyl (4S,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110583
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 (4S,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975519
ethyl (4R,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975517
ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110620

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29159555) is ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(C=O)CC2)=N[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QNVNDDRJGAMRFG-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H21N5O6/c1-2-29-17(26)14-15(12-3-5-13(6-4-12)23(27)28)19-18(20-16(14)25)22-9-7-21(11-24)8-10-22/h3-6,11,14-15H,2,7-10H2,1H3,(H,19,20,25)/t14-,15+/m0/s1.
What are the key properties of ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29159555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).