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

C22H26ClN3O5 — CID 46253635

IUPACethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CCOC)Cc2ccco2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O5/c1-3-30-21(27)19-18(14-26(10-12-29-2)13-17-5-4-11-31-17)24-22(28)25-20(19)15-6-8-16(23)9-7-15/h4-9,11,20H,3,10,12-14H2,1-2H3,(H2,24,25,28)
InChIKeyLADFQSXSHNGCDZ-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.25
Rot. Bonds10

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

ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46253635) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46253635
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Nameethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CCOC)Cc2ccco2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O5/c1-3-30-21(27)19-18(14-26(10-12-29-2)13-17-5-4-11-31-17)24-22(28)25-20(19)15-6-8-16(23)9-7-15/h4-9,11,20H,3,10,12-14H2,1-2H3,(H2,24,25,28)
InChIKeyLADFQSXSHNGCDZ-UHFFFAOYSA-N
XLogP3.25
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46253635) is ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(CCOC)Cc2ccco2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LADFQSXSHNGCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-3-30-21(27)19-18(14-26(10-12-29-2)13-17-5-4-11-31-17)24-22(28)25-20(19)15-6-8-16(23)9-7-15/h4-9,11,20H,3,10,12-14H2,1-2H3,(H2,24,25,28).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 447.92 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46253635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).