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

C26H31FN4O5 — CID 46920801

IUPACethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H31FN4O5/c1-4-36-25(32)23-19(16-30-11-13-31(14-12-30)20-8-6-5-7-18(20)27)28-26(33)29-24(23)17-9-10-21(34-2)22(15-17)35-3/h5-10,15,24H,4,11-14,16H2,1-3H3,(H2,28,29,33)
InChIKeyOQCVVAPALRLBJW-UHFFFAOYSA-N
MW498.56 g/mol
LogP2.84
Rot. Bonds8

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

ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46920801) has the molecular formula C26H31FN4O5 and a molecular weight of 498.56 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46920801
Molecular FormulaC26H31FN4O5
Molecular Weight498.56 g/mol
Exact Mass498.23
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H31FN4O5/c1-4-36-25(32)23-19(16-30-11-13-31(14-12-30)20-8-6-5-7-18(20)27)28-26(33)29-24(23)17-9-10-21(34-2)22(15-17)35-3/h5-10,15,24H,4,11-14,16H2,1-3H3,(H2,28,29,33)
InChIKeyOQCVVAPALRLBJW-UHFFFAOYSA-N
XLogP2.84
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201934
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201926
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183849
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920797
methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183808
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184167
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184166
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184165
methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201918
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181411

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46920801) is ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)NC1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OQCVVAPALRLBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-4-36-25(32)23-19(16-30-11-13-31(14-12-30)20-8-6-5-7-18(20)27)28-26(33)29-24(23)17-9-10-21(34-2)22(15-17)35-3/h5-10,15,24H,4,11-14,16H2,1-3H3,(H2,28,29,33).
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46920801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).