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

C30H31N5O5 — CID 98292918

IUPACethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H31N5O5/c1-2-40-29(37)25-26(21-13-15-24(16-14-21)35(38)39)31-30(32-28(25)36)34-19-17-33(18-20-34)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25-27H,2,17-20H2,1H3,(H,31,32,36)/t25-,26+/m0/s1
InChIKeyFXGUWANYFSWDBT-IZZNHLLZSA-N
MW541.61 g/mol
LogP3.71
Rot. Bonds7

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

ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 98292918) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID98292918
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC Nameethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H31N5O5/c1-2-40-29(37)25-26(21-13-15-24(16-14-21)35(38)39)31-30(32-28(25)36)34-19-17-33(18-20-34)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25-27H,2,17-20H2,1H3,(H,31,32,36)/t25-,26+/m0/s1
InChIKeyFXGUWANYFSWDBT-IZZNHLLZSA-N
XLogP3.71
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.71
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 (4R,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110393
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-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 (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-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160009
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 (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

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 98292918) is ethyl (4S,5S)-2-(4-benzhydrylpiperazin-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-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=N[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FXGUWANYFSWDBT-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-2-40-29(37)25-26(21-13-15-24(16-14-21)35(38)39)31-30(32-28(25)36)34-19-17-33(18-20-34)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25-27H,2,17-20H2,1H3,(H,31,32,36)/t25-,26+/m0/s1.
What are the key properties of ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 541.61 g/mol, XLogP of 3.71, 7 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-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 98292918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).