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

C24H29ClN4O4 — CID 46571434

IUPACethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(C)c3ccccc3Cl)CC2)NC(=O)NC1c1ccco1
InChIInChI=1S/C24H29ClN4O4/c1-3-32-23(30)21-19(26-24(31)27-22(21)20-9-6-14-33-20)15-28-10-12-29(13-11-28)16(2)17-7-4-5-8-18(17)25/h4-9,14,16,22H,3,10-13,15H2,1-2H3,(H2,26,27,31)
InChIKeyHMALWPBAVODAOF-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.48
Rot. Bonds7

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

ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46571434) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46571434
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Nameethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(C)c3ccccc3Cl)CC2)NC(=O)NC1c1ccco1
InChIInChI=1S/C24H29ClN4O4/c1-3-32-23(30)21-19(26-24(31)27-22(21)20-9-6-14-33-20)15-28-10-12-29(13-11-28)16(2)17-7-4-5-8-18(17)25/h4-9,14,16,22H,3,10-13,15H2,1-2H3,(H2,26,27,31)
InChIKeyHMALWPBAVODAOF-UHFFFAOYSA-N
XLogP3.48
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569496
ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569500
ethyl 6-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46607355
ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 36738672
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl 6-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573644
ethyl (4R)-6-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27927097
ethyl 4-(furan-2-yl)-6-[(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71855589
ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 96538184
ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55402199
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate
CID 46459635
ethyl 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46829040

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46571434) is ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(C)c3ccccc3Cl)CC2)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HMALWPBAVODAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-3-32-23(30)21-19(26-24(31)27-22(21)20-9-6-14-33-20)15-28-10-12-29(13-11-28)16(2)17-7-4-5-8-18(17)25/h4-9,14,16,22H,3,10-13,15H2,1-2H3,(H2,26,27,31).
What are the key properties of ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.97 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46571434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).