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

C26H31N3O4 — CID 24567953

IUPACethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2c2ccc(OCC)cc2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C26H31N3O4/c1-3-32-20-14-12-18(13-15-20)22-11-8-16-29(22)17-21-23(25(30)33-4-2)24(28-26(31)27-21)19-9-6-5-7-10-19/h5-7,9-10,12-15,22,24H,3-4,8,11,16-17H2,1-2H3,(H2,27,28,31)
InChIKeyNWYUSYRGQGNVJF-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.09
Rot. Bonds8

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

ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24567953) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24567953
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2c2ccc(OCC)cc2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C26H31N3O4/c1-3-32-20-14-12-18(13-15-20)22-11-8-16-29(22)17-21-23(25(30)33-4-2)24(28-26(31)27-21)19-9-6-5-7-10-19/h5-7,9-10,12-15,22,24H,3-4,8,11,16-17H2,1-2H3,(H2,27,28,31)
InChIKeyNWYUSYRGQGNVJF-UHFFFAOYSA-N
XLogP4.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-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 4-(4-ethoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921025
ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
ethyl (4S)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184503
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93185301
ethyl (4S)-6-(morpholin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92852636
ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56539370
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564947
ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202035
ethyl (4S)-6-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51708146
ethyl (4S)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28819593
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24567953) is ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCC2c2ccc(OCC)cc2)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NWYUSYRGQGNVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-3-32-20-14-12-18(13-15-20)22-11-8-16-29(22)17-21-23(25(30)33-4-2)24(28-26(31)27-21)19-9-6-5-7-10-19/h5-7,9-10,12-15,22,24H,3-4,8,11,16-17H2,1-2H3,(H2,27,28,31).
What are the key properties of ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24567953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).