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

C24H36N4O5 — CID 42821395

IUPACethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(CC)CC2)N(CC)C(=O)NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H36N4O5/c1-6-26-11-13-27(14-12-26)16-18-21(23(29)33-8-3)22(25-24(30)28(18)7-2)17-9-10-19(31-4)20(15-17)32-5/h9-10,15,22H,6-8,11-14,16H2,1-5H3,(H,25,30)
InChIKeyIKJPTZMSORSQAF-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.24
Rot. Bonds9

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

ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821395) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821395
Molecular FormulaC24H36N4O5
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC Nameethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(CC)CC2)N(CC)C(=O)NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H36N4O5/c1-6-26-11-13-27(14-12-26)16-18-21(23(29)33-8-3)22(25-24(30)28(18)7-2)17-9-10-19(31-4)20(15-17)32-5/h9-10,15,22H,6-8,11-14,16H2,1-5H3,(H,25,30)
InChIKeyIKJPTZMSORSQAF-UHFFFAOYSA-N
XLogP2.24
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823310
ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(3,4-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821817
ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139092
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821842
ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93142392
ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42821689
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-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821405
ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823344
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822886
ethyl 4-[(4-benzoylpiperazin-1-yl)methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821727

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821395) is ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(CC)CC2)N(CC)C(=O)NC1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IKJPTZMSORSQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5/c1-6-26-11-13-27(14-12-26)16-18-21(23(29)33-8-3)22(25-24(30)28(18)7-2)17-9-10-19(31-4)20(15-17)32-5/h9-10,15,22H,6-8,11-14,16H2,1-5H3,(H,25,30).
What are the key properties of ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).