ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

C20H27N3O5 — CID 41455887

IUPACethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCCCC2)=N[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H27N3O5/c1-4-28-19(25)16-17(13-8-9-14(26-2)15(12-13)27-3)21-20(22-18(16)24)23-10-6-5-7-11-23/h8-9,12,16-17H,4-7,10-11H2,1-3H3,(H,21,22,24)/t16-,17+/m1/s1
InChIKeySGKBULYXDDVRPD-SJORKVTESA-N
MW389.45 g/mol
LogP1.90
Rot. Bonds5

About ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41455887) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41455887
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nameethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCCCC2)=N[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H27N3O5/c1-4-28-19(25)16-17(13-8-9-14(26-2)15(12-13)27-3)21-20(22-18(16)24)23-10-6-5-7-11-23/h8-9,12,16-17H,4-7,10-11H2,1-3H3,(H,21,22,24)/t16-,17+/m1/s1
InChIKeySGKBULYXDDVRPD-SJORKVTESA-N
XLogP1.90
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.90
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 (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27825477
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)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455884
ethyl (4R,5R)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455883
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-(4-nitrophenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455867
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 (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41008625
ethyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17324446
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 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17229277

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 41455887) is ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-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]1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SGKBULYXDDVRPD-SJORKVTESA-N. The full InChI is InChI=1S/C20H27N3O5/c1-4-28-19(25)16-17(13-8-9-14(26-2)15(12-13)27-3)21-20(22-18(16)24)23-10-6-5-7-11-23/h8-9,12,16-17H,4-7,10-11H2,1-3H3,(H,21,22,24)/t16-,17+/m1/s1.
What are the key properties of ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41455887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).