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

C26H31N3O3 — CID 93185301

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

ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 93185301) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 93185301
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCC[C@H](c3ccccc3)C2)NC(=O)N[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C26H31N3O3/c1-3-32-25(30)23-22(27-26(31)28-24(23)20-13-11-18(2)12-14-20)17-29-15-7-10-21(16-29)19-8-5-4-6-9-19/h4-6,8-9,11-14,21,24H,3,7,10,15-17H2,1-2H3,(H2,27,28,31)/t21-,24-/m0/s1
• InChIKey: CFYSQFVGGMADQS-URXFXBBRSA-N
• XLogP: 4.05
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 93185301) is ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC[C@H](c3ccccc3)C2)NC(=O)N[C@H]1c1ccc(C)cc1.

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

The InChIKey is CFYSQFVGGMADQS-URXFXBBRSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-3-32-25(30)23-22(27-26(31)28-24(23)20-13-11-18(2)12-14-20)17-29-15-7-10-21(16-29)19-8-5-4-6-9-19/h4-6,8-9,11-14,21,24H,3,7,10,15-17H2,1-2H3,(H2,27,28,31)/t21-,24-/m0/s1.

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

ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 93185301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).