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

C27H39N5O4 — CID 24568518

IUPACethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(CC(=O)N3CC(C)CC(C)C3)CC2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C27H39N5O4/c1-4-36-26(34)24-22(28-27(35)29-25(24)21-8-6-5-7-9-21)17-30-10-12-31(13-11-30)18-23(33)32-15-19(2)14-20(3)16-32/h5-9,19-20,25H,4,10-18H2,1-3H3,(H2,28,29,35)
InChIKeyXGMXOGVQYQPZQH-UHFFFAOYSA-N
MW497.64 g/mol
LogP1.98
Rot. Bonds7

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

ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24568518) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24568518
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC Nameethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(CC(=O)N3CC(C)CC(C)C3)CC2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C27H39N5O4/c1-4-36-26(34)24-22(28-27(35)29-25(24)21-8-6-5-7-9-21)17-30-10-12-31(13-11-30)18-23(33)32-15-19(2)14-20(3)16-32/h5-9,19-20,25H,4,10-18H2,1-3H3,(H2,28,29,35)
InChIKeyXGMXOGVQYQPZQH-UHFFFAOYSA-N
XLogP1.98
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564947
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24507515
ethyl (4S)-6-(morpholin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92852636
ethyl 6-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46666054
ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661155
ethyl (4S)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28819593
ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55864797
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51605222
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858404
ethyl (4S)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690762
ethyl 4-(4-fluorophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276470

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24568518) is ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(CC(=O)N3CC(C)CC(C)C3)CC2)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XGMXOGVQYQPZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-4-36-26(34)24-22(28-27(35)29-25(24)21-8-6-5-7-9-21)17-30-10-12-31(13-11-30)18-23(33)32-15-19(2)14-20(3)16-32/h5-9,19-20,25H,4,10-18H2,1-3H3,(H2,28,29,35).
What are the key properties of ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24568518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).