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

C27H34N4O5 — CID 95201953

IUPACethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1cccc(OC)c1
InChIInChI=1S/C27H34N4O5/c1-4-35-23-12-7-6-11-22(23)31-15-13-30(14-16-31)18-21-24(26(32)36-5-2)25(29-27(33)28-21)19-9-8-10-20(17-19)34-3/h6-12,17,25H,4-5,13-16,18H2,1-3H3,(H2,28,29,33)/t25-/m0/s1
InChIKeyYBYQTXSNPTVRAQ-VWLOTQADSA-N
MW494.59 g/mol
LogP3.09
Rot. Bonds9

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

ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95201953) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95201953
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Nameethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1cccc(OC)c1
InChIInChI=1S/C27H34N4O5/c1-4-35-23-12-7-6-11-22(23)31-15-13-30(14-16-31)18-21-24(26(32)36-5-2)25(29-27(33)28-21)19-9-8-10-20(17-19)34-3/h6-12,17,25H,4-5,13-16,18H2,1-3H3,(H2,28,29,33)/t25-/m0/s1
InChIKeyYBYQTXSNPTVRAQ-VWLOTQADSA-N
XLogP3.09
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-4-(3-chlorophenyl)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181506
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184282
ethyl 4-(3-methoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322283
ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201963
methyl 4-(4-ethoxyphenyl)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921002
ethyl (4R)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661215
ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920801
ethyl (4S)-4-(2-chlorophenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181455
ethyl (4S)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28819593
methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920834
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184167
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27994188

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95201953) is ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1cccc(OC)c1.
What is the InChIKey of ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YBYQTXSNPTVRAQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-4-35-23-12-7-6-11-22(23)31-15-13-30(14-16-31)18-21-24(26(32)36-5-2)25(29-27(33)28-21)19-9-8-10-20(17-19)34-3/h6-12,17,25H,4-5,13-16,18H2,1-3H3,(H2,28,29,33)/t25-/m0/s1.
What are the key properties of ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95201953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).