ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N4O5 — CID 17322271

IUPACethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCCC2)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24N4O5/c1-2-28-18(24)16-15(12-22-10-4-3-5-11-22)20-19(25)21-17(16)13-6-8-14(9-7-13)23(26)27/h6-9,17H,2-5,10-12H2,1H3,(H2,20,21,25)
InChIKeyLWCHOJMIIXAKNW-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.25
Rot. Bonds6

About ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 17322271) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID17322271
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Nameethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCCC2)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24N4O5/c1-2-28-18(24)16-15(12-22-10-4-3-5-11-22)20-19(25)21-17(16)13-6-8-14(9-7-13)23(26)27/h6-9,17H,2-5,10-12H2,1H3,(H2,20,21,25)
InChIKeyLWCHOJMIIXAKNW-UHFFFAOYSA-N
XLogP2.25
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366377
ethyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98755203
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 (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl 6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255847
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
ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl (4S)-2-oxo-6-(piperidin-1-ylmethyl)-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661222
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7571448

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 17322271) is ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCCC2)NC(=O)NC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LWCHOJMIIXAKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-2-28-18(24)16-15(12-22-10-4-3-5-11-22)20-19(25)21-17(16)13-6-8-14(9-7-13)23(26)27/h6-9,17H,2-5,10-12H2,1H3,(H2,20,21,25).
What are the key properties of ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 17322271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).