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

C23H27FN4O3S — CID 33458844

IUPACethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)NC(=O)NC1
InChIInChI=1S/C23H27FN4O3S/c1-2-31-22(29)19-13-25-23(30)26-20(19)15-28-10-8-27(9-11-28)14-18-6-7-21(32-18)16-4-3-5-17(24)12-16/h3-7,12H,2,8-11,13-15H2,1H3,(H2,25,26,30)
InChIKeyWNBWRFMCVFLNTN-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.80
Rot. Bonds7

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

ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 33458844) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID33458844
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Nameethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)NC(=O)NC1
InChIInChI=1S/C23H27FN4O3S/c1-2-31-22(29)19-13-25-23(30)26-20(19)15-28-10-8-27(9-11-28)14-18-6-7-21(32-18)16-4-3-5-17(24)12-16/h3-7,12H,2,8-11,13-15H2,1H3,(H2,25,26,30)
InChIKeyWNBWRFMCVFLNTN-UHFFFAOYSA-N
XLogP2.80
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33055290
ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27995690
ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43348772
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 37399738
ethyl 2-oxo-6-[[(2R)-2-phenylmorpholin-4-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 36734020
(2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone
CID 55872742
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37399827
1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 37399706
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 37399745
ethyl 6-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 114398811
ethyl 6-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 115873491
ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8555991

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 33458844) is ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WNBWRFMCVFLNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-2-31-22(29)19-13-25-23(30)26-20(19)15-28-10-8-27(9-11-28)14-18-6-7-21(32-18)16-4-3-5-17(24)12-16/h3-7,12H,2,8-11,13-15H2,1H3,(H2,25,26,30).
What are the key properties of ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 33458844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).