ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H38N4O6 — CID 42823344

IUPACethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)CC2)N(CC)C(=O)NC1c1cc(OC)ccc1OC
InChIInChI=1S/C26H38N4O6/c1-7-30-20(16-28-11-13-29(14-12-28)24(31)17(3)4)22(25(32)36-8-2)23(27-26(30)33)19-15-18(34-5)9-10-21(19)35-6/h9-10,15,17,23H,7-8,11-14,16H2,1-6H3,(H,27,33)
InChIKeyGFYYDOYHVKBBOU-UHFFFAOYSA-N
MW502.61 g/mol
LogP2.41
Rot. Bonds9

About ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823344) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42823344
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Nameethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)CC2)N(CC)C(=O)NC1c1cc(OC)ccc1OC
InChIInChI=1S/C26H38N4O6/c1-7-30-20(16-28-11-13-29(14-12-28)24(31)17(3)4)22(25(32)36-8-2)23(27-26(30)33)19-15-18(34-5)9-10-21(19)35-6/h9-10,15,17,23H,7-8,11-14,16H2,1-6H3,(H,27,33)
InChIKeyGFYYDOYHVKBBOU-UHFFFAOYSA-N
XLogP2.41
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93144139
ethyl 4-[(4-acetylpiperazin-1-yl)methyl]-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821457
ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822817
ethyl (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93142176
ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144065
ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93139506
ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98431925
ethyl 3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823083
ethyl 4-[[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823351
ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821395
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821862
ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422884

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42823344) is ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)CC2)N(CC)C(=O)NC1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GFYYDOYHVKBBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-7-30-20(16-28-11-13-29(14-12-28)24(31)17(3)4)22(25(32)36-8-2)23(27-26(30)33)19-15-18(34-5)9-10-21(19)35-6/h9-10,15,17,23H,7-8,11-14,16H2,1-6H3,(H,27,33).
What are the key properties of ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).