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

C18H22F2N4O5S — CID 27995690

IUPACethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)NC(=O)NC1
InChIInChI=1S/C18H22F2N4O5S/c1-2-29-17(25)13-10-21-18(26)22-16(13)11-23-5-7-24(8-6-23)30(27,28)12-3-4-14(19)15(20)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H2,21,22,26)
InChIKeyVLPNPDWFMWOPQP-UHFFFAOYSA-N
MW444.46 g/mol
LogP0.40
Rot. Bonds6

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

ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27995690) has the molecular formula C18H22F2N4O5S and a molecular weight of 444.46 g/mol. Its IUPAC name is ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27995690
Molecular FormulaC18H22F2N4O5S
Molecular Weight444.46 g/mol
Exact Mass444.13
IUPAC Nameethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)NC(=O)NC1
InChIInChI=1S/C18H22F2N4O5S/c1-2-29-17(25)13-10-21-18(26)22-16(13)11-23-5-7-24(8-6-23)30(27,28)12-3-4-14(19)15(20)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H2,21,22,26)
InChIKeyVLPNPDWFMWOPQP-UHFFFAOYSA-N
XLogP0.40
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-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-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33458844
ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43348772
ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366344
ethyl 6-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 115873491
ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183876
ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8555991
ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183938
ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 103577213
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
ethyl 6-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 114398811

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27995690) is ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VLPNPDWFMWOPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O5S/c1-2-29-17(25)13-10-21-18(26)22-16(13)11-23-5-7-24(8-6-23)30(27,28)12-3-4-14(19)15(20)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H2,21,22,26).
What are the key properties of ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.46 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27995690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).