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

C24H27ClN4O3 — CID 29159994

IUPACethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=N[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C24H27ClN4O3/c1-2-32-23(31)20-21(18-9-6-10-19(25)15-18)26-24(27-22(20)30)29-13-11-28(12-14-29)16-17-7-4-3-5-8-17/h3-10,15,20-21H,2,11-14,16H2,1H3,(H,26,27,30)/t20-,21+/m1/s1
InChIKeyYSIUJLDNRJIBJY-RTWAWAEBSA-N
MW454.96 g/mol
LogP2.86
Rot. Bonds5

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

ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29159994) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29159994
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Nameethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=N[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C24H27ClN4O3/c1-2-32-23(31)20-21(18-9-6-10-19(25)15-18)26-24(27-22(20)30)29-13-11-28(12-14-29)16-17-7-4-3-5-8-17/h3-10,15,20-21H,2,11-14,16H2,1H3,(H,26,27,30)/t20-,21+/m1/s1
InChIKeyYSIUJLDNRJIBJY-RTWAWAEBSA-N
XLogP2.86
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.86
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 (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462
ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036448
ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160040
ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160009
ethyl (4R,5R)-4-(3-chlorophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455900
ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036417
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 (4R,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40964537
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

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29159994) is ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=N[C@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YSIUJLDNRJIBJY-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-2-32-23(31)20-21(18-9-6-10-19(25)15-18)26-24(27-22(20)30)29-13-11-28(12-14-29)16-17-7-4-3-5-8-17/h3-10,15,20-21H,2,11-14,16H2,1H3,(H,26,27,30)/t20-,21+/m1/s1.
What are the key properties of ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 454.96 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29159994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).