ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H27N3O3 — CID 92661045

IUPACethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCCc2ccccc2)NC(=O)N[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H27N3O3/c1-3-29-22(27)20-19(15-24-14-13-17-7-5-4-6-8-17)25-23(28)26-21(20)18-11-9-16(2)10-12-18/h4-12,21,24H,3,13-15H2,1-2H3,(H2,25,26,28)/t21-/m1/s1
InChIKeyKPMCSBYNCXUGRK-OAQYLSRUSA-N
MW393.49 g/mol
LogP3.00
Rot. Bonds8

About ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92661045) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92661045
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCCc2ccccc2)NC(=O)N[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H27N3O3/c1-3-29-22(27)20-19(15-24-14-13-17-7-5-4-6-8-17)25-23(28)26-21(20)18-11-9-16(2)10-12-18/h4-12,21,24H,3,13-15H2,1-2H3,(H2,25,26,28)/t21-/m1/s1
InChIKeyKPMCSBYNCXUGRK-OAQYLSRUSA-N
XLogP3.00
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S)-6-[(2-methoxyethylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665233
ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41249610
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl (4S)-6-[(N-ethylanilino)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690788
ethyl (4R)-6-[(N-ethylanilino)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690787
ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845606
ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4918254
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665248
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93185301

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92661045) is ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CNCCc2ccccc2)NC(=O)N[C@@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KPMCSBYNCXUGRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-29-22(27)20-19(15-24-14-13-17-7-5-4-6-8-17)25-23(28)26-21(20)18-11-9-16(2)10-12-18/h4-12,21,24H,3,13-15H2,1-2H3,(H2,25,26,28)/t21-/m1/s1.
What are the key properties of ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92661045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).