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

C22H25FN4O3S — CID 647320

IUPACethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)NC1c1cccs1
InChIInChI=1S/C22H25FN4O3S/c1-2-30-21(28)19-17(24-22(29)25-20(19)18-4-3-13-31-18)14-26-9-11-27(12-10-26)16-7-5-15(23)6-8-16/h3-8,13,20H,2,9-12,14H2,1H3,(H2,24,25,29)
InChIKeyOGSIYSLYFZJQBT-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.88
Rot. Bonds6

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

ethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 647320) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID647320
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Nameethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)NC1c1cccs1
InChIInChI=1S/C22H25FN4O3S/c1-2-30-21(28)19-17(24-22(29)25-20(19)18-4-3-13-31-18)14-26-9-11-27(12-10-26)16-7-5-15(23)6-8-16/h3-8,13,20H,2,9-12,14H2,1H3,(H2,24,25,29)
InChIKeyOGSIYSLYFZJQBT-UHFFFAOYSA-N
XLogP2.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 647320) is ethyl 6-[[4-(4-fluorophenyl)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-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)NC1c1cccs1.
What is the InChIKey of ethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OGSIYSLYFZJQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-2-30-21(28)19-17(24-22(29)25-20(19)18-4-3-13-31-18)14-26-9-11-27(12-10-26)16-7-5-15(23)6-8-16/h3-8,13,20H,2,9-12,14H2,1H3,(H2,24,25,29).
What are the key properties of ethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 647320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).