ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

C21H23FN6O3 — CID 41088021

IUPACethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3ncccn3)CC2)=N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O3/c1-2-31-19(30)16-17(14-4-6-15(22)7-5-14)25-21(26-18(16)29)28-12-10-27(11-13-28)20-23-8-3-9-24-20/h3-9,16-17H,2,10-13H2,1H3,(H,25,26,29)/t16-,17+/m0/s1
InChIKeyFABFWRPBJOPIJF-DLBZAZTESA-N
MW426.45 g/mol
LogP1.14
Rot. Bonds4

About ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41088021) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41088021
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Nameethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3ncccn3)CC2)=N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O3/c1-2-31-19(30)16-17(14-4-6-15(22)7-5-14)25-21(26-18(16)29)28-12-10-27(11-13-28)20-23-8-3-9-24-20/h3-9,16-17H,2,10-13H2,1H3,(H,25,26,29)/t16-,17+/m0/s1
InChIKeyFABFWRPBJOPIJF-DLBZAZTESA-N
XLogP1.14
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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 (4R,5S)-4-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40769218
ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41111274
ethyl (4S,5S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40921415
ethyl (4S,5S)-4-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110465
ethyl (4R,5R)-4-(4-chlorophenyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27863734
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-(2-methoxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110360
ethyl (4R,5S)-4-(4-chlorophenyl)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27825444
ethyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17324446
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 41088021) is ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3ncccn3)CC2)=N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FABFWRPBJOPIJF-DLBZAZTESA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-2-31-19(30)16-17(14-4-6-15(22)7-5-14)25-21(26-18(16)29)28-12-10-27(11-13-28)20-23-8-3-9-24-20/h3-9,16-17H,2,10-13H2,1H3,(H,25,26,29)/t16-,17+/m0/s1.
What are the key properties of ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41088021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).