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

C21H26F2N4O5 — CID 51366344

IUPACethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C21H26F2N4O5/c1-3-31-19(28)17-16(12-26-7-9-27(10-8-26)21(30)32-4-2)24-20(29)25-18(17)13-5-6-14(22)15(23)11-13/h5-6,11,18H,3-4,7-10,12H2,1-2H3,(H2,24,25,29)
InChIKeyCHKPBYPQGVGZJD-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.91
Rot. Bonds6

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

ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51366344) has the molecular formula C21H26F2N4O5 and a molecular weight of 452.46 g/mol. Its IUPAC name is ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51366344
Molecular FormulaC21H26F2N4O5
Molecular Weight452.46 g/mol
Exact Mass452.19
IUPAC Nameethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C21H26F2N4O5/c1-3-31-19(28)17-16(12-26-7-9-27(10-8-26)21(30)32-4-2)24-20(29)25-18(17)13-5-6-14(22)15(23)11-13/h5-6,11,18H,3-4,7-10,12H2,1-2H3,(H2,24,25,29)
InChIKeyCHKPBYPQGVGZJD-UHFFFAOYSA-N
XLogP1.91
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183876
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 (4S)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690762
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183889
ethyl 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366340
ethyl (4R)-4-(3,4-difluorophenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183944
ethyl (4S)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184503
ethyl 4-(3,4-difluorophenyl)-6-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366330
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858404
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564947

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51366344) is ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)NC1c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CHKPBYPQGVGZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O5/c1-3-31-19(28)17-16(12-26-7-9-27(10-8-26)21(30)32-4-2)24-20(29)25-18(17)13-5-6-14(22)15(23)11-13/h5-6,11,18H,3-4,7-10,12H2,1-2H3,(H2,24,25,29).
What are the key properties of ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 452.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51366344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).