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

C22H23ClN4O5 — CID 46920947

IUPACmethyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN4O5/c1-31-21(29)18-16(24-22(30)25-19(18)14-4-2-5-15(23)12-14)13-26-7-9-27(10-8-26)20(28)17-6-3-11-32-17/h2-6,11-12,19H,7-10,13H2,1H3,(H2,24,25,30)
InChIKeyAUEBRRRSZZJGHK-UHFFFAOYSA-N
MW458.90 g/mol
LogP2.17
Rot. Bonds5

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

methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46920947) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46920947
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Namemethyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN4O5/c1-31-21(29)18-16(24-22(30)25-19(18)14-4-2-5-15(23)12-14)13-26-7-9-27(10-8-26)20(28)17-6-3-11-32-17/h2-6,11-12,19H,7-10,13H2,1H3,(H2,24,25,30)
InChIKeyAUEBRRRSZZJGHK-UHFFFAOYSA-N
XLogP2.17
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366256
methyl 4-(3-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366252
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201990
ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51552930
methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366255
ethyl 4-(4-ethoxyphenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921040
ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184469
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456923
methyl 6-[[benzyl(methyl)amino]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920920
methyl 2-oxo-4-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366425
ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181479
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920728

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46920947) is methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1cccc(Cl)c1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AUEBRRRSZZJGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-31-21(29)18-16(24-22(30)25-19(18)14-4-2-5-15(23)12-14)13-26-7-9-27(10-8-26)20(28)17-6-3-11-32-17/h2-6,11-12,19H,7-10,13H2,1H3,(H2,24,25,30).
What are the key properties of methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.90 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46920947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).