ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C18H23ClN4O3 — CID 29160040

IUPACethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(C)CC2)=N[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4O3/c1-3-26-17(25)14-15(12-5-4-6-13(19)11-12)20-18(21-16(14)24)23-9-7-22(2)8-10-23/h4-6,11,14-15H,3,7-10H2,1-2H3,(H,20,21,24)/t14-,15+/m0/s1
InChIKeyFLIOQZPDDXMGML-LSDHHAIUSA-N
MW378.86 g/mol
LogP1.29
Rot. Bonds3

About ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29160040) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29160040
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Nameethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(C)CC2)=N[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4O3/c1-3-26-17(25)14-15(12-5-4-6-13(19)11-12)20-18(21-16(14)24)23-9-7-22(2)8-10-23/h4-6,11,14-15H,3,7-10H2,1-2H3,(H,20,21,24)/t14-,15+/m0/s1
InChIKeyFLIOQZPDDXMGML-LSDHHAIUSA-N
XLogP1.29
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036448
ethyl (4R,5R)-4-(3-chlorophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455900
ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159994
ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160009
ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29102993
ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17229278
ethyl (4S,5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41457172
ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41008625
ethyl (4R,5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110620
ethyl (4R,5S)-4-(4-chlorophenyl)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27825444
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462
ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159886

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29160040) is ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(C)CC2)=N[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FLIOQZPDDXMGML-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-3-26-17(25)14-15(12-5-4-6-13(19)11-12)20-18(21-16(14)24)23-9-7-22(2)8-10-23/h4-6,11,14-15H,3,7-10H2,1-2H3,(H,20,21,24)/t14-,15+/m0/s1.
What are the key properties of ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29160040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).