ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H32N3O5+ — CID 7457158

IUPACethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCCC[C@H]2C)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H31N3O5/c1-5-30-21(26)19-16(13-25-11-7-6-8-14(25)2)23-22(27)24-20(19)15-9-10-17(28-3)18(12-15)29-4/h9-10,12,14,20H,5-8,11,13H2,1-4H3,(H2,23,24,27)/p+1/t14-,20-/m1/s1
InChIKeyDDRDDUOQMUYICI-JLTOFOAXSA-O
MW418.51 g/mol
LogP1.33
Rot. Bonds7

About ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7457158) has the molecular formula C22H32N3O5+ and a molecular weight of 418.51 g/mol. Its IUPAC name is ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7457158
Molecular FormulaC22H32N3O5+
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Nameethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCCC[C@H]2C)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H31N3O5/c1-5-30-21(26)19-16(13-25-11-7-6-8-14(25)2)23-22(27)24-20(19)15-9-10-17(28-3)18(12-15)29-4/h9-10,12,14,20H,5-8,11,13H2,1-4H3,(H2,23,24,27)/p+1/t14-,20-/m1/s1
InChIKeyDDRDDUOQMUYICI-JLTOFOAXSA-O
XLogP1.33
TPSA90.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl 4-(3-ethoxy-4-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843200
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183849
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920797
ethyl 4-(3-cyclopentyloxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 142652683
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183853
methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457720
ethyl 6-butyl-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844236
methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457445
methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11943670
ethyl 4-(4-ethoxy-3-methoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366448

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7457158) is ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C[NH+]2CCCC[C@H]2C)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DDRDDUOQMUYICI-JLTOFOAXSA-O. The full InChI is InChI=1S/C22H31N3O5/c1-5-30-21(26)19-16(13-25-11-7-6-8-14(25)2)23-22(27)24-20(19)15-9-10-17(28-3)18(12-15)29-4/h9-10,12,14,20H,5-8,11,13H2,1-4H3,(H2,23,24,27)/p+1/t14-,20-/m1/s1.
What are the key properties of ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 418.51 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7457158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).