methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate

C19H24N4O5 — CID 41387274

IUPACmethyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)N1CCN(C2=N[C@@H](c3ccccc3)[C@@H](C(=O)OC)C(=O)N2)CC1
InChIInChI=1S/C19H24N4O5/c1-3-28-19(26)23-11-9-22(10-12-23)18-20-15(13-7-5-4-6-8-13)14(16(24)21-18)17(25)27-2/h4-8,14-15H,3,9-12H2,1-2H3,(H,20,21,24)/t14-,15+/m1/s1
InChIKeyOTBXWALYXXSIJE-CABCVRRESA-N
MW388.42 g/mol
LogP0.78
Rot. Bonds3

About methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41387274) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41387274
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Namemethyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)N1CCN(C2=N[C@@H](c3ccccc3)[C@@H](C(=O)OC)C(=O)N2)CC1
InChIInChI=1S/C19H24N4O5/c1-3-28-19(26)23-11-9-22(10-12-23)18-20-15(13-7-5-4-6-8-13)14(16(24)21-18)17(25)27-2/h4-8,14-15H,3,9-12H2,1-2H3,(H,20,21,24)/t14-,15+/m1/s1
InChIKeyOTBXWALYXXSIJE-CABCVRRESA-N
XLogP0.78
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17229277
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 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17324446
methyl (4S,5S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387273
ethyl (4S,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110583
ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29103027
ethyl (4R,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110393
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,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159994
ethyl (4S,5R)-2-(4-formylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29102926
ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29102929

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 41387274) is methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)N1CCN(C2=N[C@@H](c3ccccc3)[C@@H](C(=O)OC)C(=O)N2)CC1.
What is the InChIKey of methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OTBXWALYXXSIJE-CABCVRRESA-N. The full InChI is InChI=1S/C19H24N4O5/c1-3-28-19(26)23-11-9-22(10-12-23)18-20-15(13-7-5-4-6-8-13)14(16(24)21-18)17(25)27-2/h4-8,14-15H,3,9-12H2,1-2H3,(H,20,21,24)/t14-,15+/m1/s1.
What are the key properties of methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41387274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).