ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H33ClN4O3 — CID 95181479

About ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95181479) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95181479
• Molecular Formula: C24H33ClN4O3
• Molecular Weight: 461.01 g/mol
• Exact Mass: 460.22
• IUPAC Name: ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C24H33ClN4O3/c1-2-32-23(30)21-20(26-24(31)27-22(21)17-7-6-8-18(25)15-17)16-28-13-9-19(10-14-28)29-11-4-3-5-12-29/h6-8,15,19,22H,2-5,9-14,16H2,1H3,(H2,26,27,31)/t22-/m1/s1
• InChIKey: KYEWWHHXUKVRLI-JOCHJYFZSA-N
• XLogP: 3.46
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.01
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95181479) is ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1.

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

The InChIKey is KYEWWHHXUKVRLI-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H33ClN4O3/c1-2-32-23(30)21-20(26-24(31)27-22(21)17-7-6-8-18(25)15-17)16-28-13-9-19(10-14-28)29-11-4-3-5-12-29/h6-8,15,19,22H,2-5,9-14,16H2,1H3,(H2,26,27,31)/t22-/m1/s1.

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

ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 461.01 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95181479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).