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

C25H29N5O6 — CID 55739972

IUPACethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C25H29N5O6/c1-3-36-24(31)22-21(26-25(32)27-23(22)17-7-9-20(35-2)10-8-17)16-28-11-13-29(14-12-28)18-5-4-6-19(15-18)30(33)34/h4-10,15,23H,3,11-14,16H2,1-2H3,(H2,26,27,32)
InChIKeyTXDJWDYCJFACPC-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.60
Rot. Bonds8

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

ethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55739972) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55739972
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Nameethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C25H29N5O6/c1-3-36-24(31)22-21(26-25(32)27-23(22)17-7-9-20(35-2)10-8-17)16-28-11-13-29(14-12-28)18-5-4-6-19(15-18)30(33)34/h4-10,15,23H,3,11-14,16H2,1-2H3,(H2,26,27,32)
InChIKeyTXDJWDYCJFACPC-UHFFFAOYSA-N
XLogP2.60
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27994188
ethyl 4-(4-nitrophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366378
ethyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920888
ethyl 6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255847
ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202035
ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604740
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 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253676
ethyl 4-(4-methoxyphenyl)-6-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820662
ethyl 4-(4-ethoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921025
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201926
ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607460

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55739972) is ethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is TXDJWDYCJFACPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-3-36-24(31)22-21(26-25(32)27-23(22)17-7-9-20(35-2)10-8-17)16-28-11-13-29(14-12-28)18-5-4-6-19(15-18)30(33)34/h4-10,15,23H,3,11-14,16H2,1-2H3,(H2,26,27,32).
What are the key properties of ethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-6-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55739972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).