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

C22H24ClN5O3 — CID 27863734

IUPACethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccn3)CC2)=N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN5O3/c1-2-31-21(30)18-19(15-6-8-16(23)9-7-15)25-22(26-20(18)29)28-13-11-27(12-14-28)17-5-3-4-10-24-17/h3-10,18-19H,2,11-14H2,1H3,(H,25,26,29)/t18-,19+/m1/s1
InChIKeyXNADEMJDTBWSLX-MOPGFXCFSA-N
MW441.92 g/mol
LogP2.26
Rot. Bonds4

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

ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27863734) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27863734
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Nameethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccn3)CC2)=N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN5O3/c1-2-31-21(30)18-19(15-6-8-16(23)9-7-15)25-22(26-20(18)29)28-13-11-27(12-14-28)17-5-3-4-10-24-17/h3-10,18-19H,2,11-14H2,1H3,(H,25,26,29)/t18-,19+/m1/s1
InChIKeyXNADEMJDTBWSLX-MOPGFXCFSA-N
XLogP2.26
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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)-4-(3-nitrophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27863744
ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41088021
ethyl (4R,5S)-4-(4-chlorophenyl)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29103143
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462
ethyl (4R,5R)-4-(4-nitrophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41111304
ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 16653603
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)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160040
ethyl (4R,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975517
ethyl (4S,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975519
ethyl (4R,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110393

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 27863734) is ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccn3)CC2)=N[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XNADEMJDTBWSLX-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-2-31-21(30)18-19(15-6-8-16(23)9-7-15)25-22(26-20(18)29)28-13-11-27(12-14-28)17-5-3-4-10-24-17/h3-10,18-19H,2,11-14H2,1H3,(H,25,26,29)/t18-,19+/m1/s1.
What are the key properties of ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27863734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).