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

C22H32N3O5+ — CID 7457445

About 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

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 (PubChem CID 7457445) has the molecular formula C22H32N3O5+ and a molecular weight of 418.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 7457445
• Molecular Formula: C22H32N3O5+
• Molecular Weight: 418.51 g/mol
• Exact Mass: 418.23
• IUPAC Name: 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
• SMILES: COC(=O)C1=C(C[NH+]2C[C@@H](C)C[C@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C22H31N3O5/c1-13-8-14(2)11-25(10-13)12-16-19(21(26)30-5)20(24-22(27)23-16)15-6-7-17(28-3)18(9-15)29-4/h6-7,9,13-14,20H,8,10-12H2,1-5H3,(H2,23,24,27)/p+1/t13-,14-,20-/m0/s1
• InChIKey: HPQPUHWWPCAXES-YRVVQQKDSA-O
• XLogP: 1.05
• TPSA: 90.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.51
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1=C(C[NH+]2C[C@@H](C)C[C@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of 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?

The InChIKey is HPQPUHWWPCAXES-YRVVQQKDSA-O. The full InChI is InChI=1S/C22H31N3O5/c1-13-8-14(2)11-25(10-13)12-16-19(21(26)30-5)20(24-22(27)23-16)15-6-7-17(28-3)18(9-15)29-4/h6-7,9,13-14,20H,8,10-12H2,1-5H3,(H2,23,24,27)/p+1/t13-,14-,20-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 418.51 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 7457445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).