ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H33N5O5 — CID 51366377

IUPACethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H33N5O5/c1-2-34-23(30)21-20(16-27-12-14-28(15-13-27)18-6-4-3-5-7-18)25-24(31)26-22(21)17-8-10-19(11-9-17)29(32)33/h8-11,18,22H,2-7,12-16H2,1H3,(H2,25,26,31)
InChIKeyVAOLSXUJCLIPIL-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.72
Rot. Bonds7

About ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51366377) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51366377
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Nameethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H33N5O5/c1-2-34-23(30)21-20(16-27-12-14-28(15-13-27)18-6-4-3-5-7-18)25-24(31)26-22(21)17-8-10-19(11-9-17)29(32)33/h8-11,18,22H,2-7,12-16H2,1H3,(H2,25,26,31)
InChIKeyVAOLSXUJCLIPIL-UHFFFAOYSA-N
XLogP2.72
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(azepan-1-ylmethyl)-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322377
ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322271
ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184238
ethyl (4S)-4-(4-nitrophenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184051
ethyl 4-(4-nitrophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366378
ethyl 6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255847
ethyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98755203
ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184350
ethyl 6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253680
methyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184324
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55864797

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51366377) is ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)NC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VAOLSXUJCLIPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-2-34-23(30)21-20(16-27-12-14-28(15-13-27)18-6-4-3-5-7-18)25-24(31)26-22(21)17-8-10-19(11-9-17)29(32)33/h8-11,18,22H,2-7,12-16H2,1H3,(H2,25,26,31).
What are the key properties of ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51366377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).