methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H27N3O3 — CID 7457206

About methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7457206) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7457206
• Molecular Formula: C20H27N3O3
• Molecular Weight: 357.45 g/mol
• Exact Mass: 357.21
• IUPAC Name: methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCC(C)CC2)NC(=O)N[C@H]1c1ccccc1C
• InChI: InChI=1S/C20H27N3O3/c1-13-8-10-23(11-9-13)12-16-17(19(24)26-3)18(22-20(25)21-16)15-7-5-4-6-14(15)2/h4-7,13,18H,8-12H2,1-3H3,(H2,21,22,25)/t18-/m0/s1
• InChIKey: XTISCRGZBCLSGW-SFHVURJKSA-N
• XLogP: 2.51
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.45
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7457206) is methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCC(C)CC2)NC(=O)N[C@H]1c1ccccc1C.

What is the InChIKey of methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is XTISCRGZBCLSGW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13-8-10-23(11-9-13)12-16-17(19(24)26-3)18(22-20(25)21-16)15-7-5-4-6-14(15)2/h4-7,13,18H,8-12H2,1-3H3,(H2,21,22,25)/t18-/m0/s1.

What are the key properties of methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7457206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).