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

C23H28N4O4S — CID 46276895

IUPACethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)NC1c1cccs1
InChIInChI=1S/C23H28N4O4S/c1-3-31-22(28)20-18(24-23(29)25-21(20)19-8-5-13-32-19)15-26-9-11-27(12-10-26)16-6-4-7-17(14-16)30-2/h4-8,13-14,21H,3,9-12,15H2,1-2H3,(H2,24,25,29)
InChIKeyBISOYDNPUSUMPR-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.75
Rot. Bonds7

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

ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46276895) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46276895
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Nameethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)NC1c1cccs1
InChIInChI=1S/C23H28N4O4S/c1-3-31-22(28)20-18(24-23(29)25-21(20)19-8-5-13-32-19)15-26-9-11-27(12-10-26)16-6-4-7-17(14-16)30-2/h4-8,13-14,21H,3,9-12,15H2,1-2H3,(H2,24,25,29)
InChIKeyBISOYDNPUSUMPR-UHFFFAOYSA-N
XLogP2.75
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46276895) is ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)NC1c1cccs1.
What is the InChIKey of ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BISOYDNPUSUMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-3-31-22(28)20-18(24-23(29)25-21(20)19-8-5-13-32-19)15-26-9-11-27(12-10-26)16-6-4-7-17(14-16)30-2/h4-8,13-14,21H,3,9-12,15H2,1-2H3,(H2,24,25,29).
What are the key properties of ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46276895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).