methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H27N3O5 — CID 7456966

About methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7456966) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7456966
• Molecular Formula: C20H27N3O5
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.20
• IUPAC Name: methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCCCC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C20H27N3O5/c1-26-15-8-7-13(11-16(15)27-2)18-17(19(24)28-3)14(21-20(25)22-18)12-23-9-5-4-6-10-23/h7-8,11,18H,4-6,9-10,12H2,1-3H3,(H2,21,22,25)/t18-/m0/s1
• InChIKey: CUSILFNNXPRMEE-SFHVURJKSA-N
• XLogP: 1.97
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7456966) is methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCCCC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is CUSILFNNXPRMEE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-26-15-8-7-13(11-16(15)27-2)18-17(19(24)28-3)14(21-20(25)22-18)12-23-9-5-4-6-10-23/h7-8,11,18H,4-6,9-10,12H2,1-3H3,(H2,21,22,25)/t18-/m0/s1.

What are the key properties of methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7456966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).