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

C22H25ClN4O4 — CID 26569496

IUPACethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C22H25ClN4O4/c1-2-30-21(28)19-16(24-22(29)25-20(19)18-8-5-13-31-18)14-26-9-11-27(12-10-26)17-7-4-3-6-15(17)23/h3-8,13,20H,2,9-12,14H2,1H3,(H2,24,25,29)/t20-/m1/s1
InChIKeyBFPGTTFEWOXYJQ-HXUWFJFHSA-N
MW444.92 g/mol
LogP2.93
Rot. Bonds6

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

ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 26569496) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID26569496
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Nameethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C22H25ClN4O4/c1-2-30-21(28)19-16(24-22(29)25-20(19)18-8-5-13-31-18)14-26-9-11-27(12-10-26)17-7-4-3-6-15(17)23/h3-8,13,20H,2,9-12,14H2,1H3,(H2,24,25,29)/t20-/m1/s1
InChIKeyBFPGTTFEWOXYJQ-HXUWFJFHSA-N
XLogP2.93
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569500
ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46571434
ethyl 6-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46607355
ethyl (4S)-4-(2-chlorophenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181455
ethyl (4R)-4-(2-chlorophenyl)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181454
ethyl (4S)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28819593
ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 96538184
ethyl 4-(furan-2-yl)-6-[(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71855589
ethyl 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46829040
ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 36738672
ethyl (4R)-4-(2-chlorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181460
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 26569496) is ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccco1.
What is the InChIKey of ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BFPGTTFEWOXYJQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-2-30-21(28)19-16(24-22(29)25-20(19)18-8-5-13-31-18)14-26-9-11-27(12-10-26)17-7-4-3-6-15(17)23/h3-8,13,20H,2,9-12,14H2,1H3,(H2,24,25,29)/t20-/m1/s1.
What are the key properties of ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.92 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 26569496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).