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

C24H29N3O4 — CID 46920841

IUPACethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)Cc2ccccc2)NC(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C24H29N3O4/c1-4-27(15-17-10-7-6-8-11-17)16-20-21(23(28)31-5-2)22(26-24(29)25-20)18-12-9-13-19(14-18)30-3/h6-14,22H,4-5,15-16H2,1-3H3,(H2,25,26,29)
InChIKeyJHIMZJADXKPJKZ-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.39
Rot. Bonds9

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

ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46920841) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46920841
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)Cc2ccccc2)NC(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C24H29N3O4/c1-4-27(15-17-10-7-6-8-11-17)16-20-21(23(28)31-5-2)22(26-24(29)25-20)18-12-9-13-19(14-18)30-3/h6-14,22H,4-5,15-16H2,1-3H3,(H2,25,26,29)
InChIKeyJHIMZJADXKPJKZ-UHFFFAOYSA-N
XLogP3.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607865
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276918
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
ethyl 6-[[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24565997
ethyl 4-(3-methoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322283
ethyl 6-[[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46561806
ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798705
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184282
ethyl (4R)-4-(3-methoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457177
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8547566
ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18196215
ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46506884

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46920841) is ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(CC)Cc2ccccc2)NC(=O)NC1c1cccc(OC)c1.
What is the InChIKey of ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JHIMZJADXKPJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-27(15-17-10-7-6-8-11-17)16-20-21(23(28)31-5-2)22(26-24(29)25-20)18-12-9-13-19(14-18)30-3/h6-14,22H,4-5,15-16H2,1-3H3,(H2,25,26,29).
What are the key properties of ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46920841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).