ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

C19H25N3O4 — CID 41455884

IUPACethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCCCC2)=N[C@H]1c1ccccc1OC
InChIInChI=1S/C19H25N3O4/c1-3-26-18(24)15-16(13-9-5-6-10-14(13)25-2)20-19(21-17(15)23)22-11-7-4-8-12-22/h5-6,9-10,15-16H,3-4,7-8,11-12H2,1-2H3,(H,20,21,23)/t15-,16-/m0/s1
InChIKeyNSIRBCRSOZSYDT-HOTGVXAUSA-N
MW359.43 g/mol
LogP1.89
Rot. Bonds4

About ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41455884) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41455884
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nameethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCCCC2)=N[C@H]1c1ccccc1OC
InChIInChI=1S/C19H25N3O4/c1-3-26-18(24)15-16(13-9-5-6-10-14(13)25-2)20-19(21-17(15)23)22-11-7-4-8-12-22/h5-6,9-10,15-16H,3-4,7-8,11-12H2,1-2H3,(H,20,21,23)/t15-,16-/m0/s1
InChIKeyNSIRBCRSOZSYDT-HOTGVXAUSA-N
XLogP1.89
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R,5R)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455883
ethyl (4S,5S)-4-(2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27748500
ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27863764
ethyl (4R,5R)-4-(2,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40899763
ethyl (4R,5R)-4-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387262
ethyl (4R,5R)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387250
ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455887
ethyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17324446
ethyl (4S,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975519
ethyl (4R,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975517
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)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160098

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 41455884) is ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCCCC2)=N[C@H]1c1ccccc1OC.
What is the InChIKey of ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NSIRBCRSOZSYDT-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-26-18(24)15-16(13-9-5-6-10-14(13)25-2)20-19(21-17(15)23)22-11-7-4-8-12-22/h5-6,9-10,15-16H,3-4,7-8,11-12H2,1-2H3,(H,20,21,23)/t15-,16-/m0/s1.
What are the key properties of ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41455884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).