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

C22H32N4O3S — CID 51607853

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

ethyl (4S)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51607853) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is ethyl (4S)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 51607853
• Molecular Formula: C22H32N4O3S
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.22
• IUPAC Name: ethyl (4S)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccs1
• InChI: InChI=1S/C22H32N4O3S/c1-2-29-21(27)19-17(23-22(28)24-20(19)18-7-6-14-30-18)15-25-12-8-16(9-13-25)26-10-4-3-5-11-26/h6-7,14,16,20H,2-5,8-13,15H2,1H3,(H2,23,24,28)/t20-/m1/s1
• InChIKey: MYOHWRUVDAWMAA-HXUWFJFHSA-N
• XLogP: 2.87
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51607853) is ethyl (4S)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccs1.

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

The InChIKey is MYOHWRUVDAWMAA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-2-29-21(27)19-17(23-22(28)24-20(19)18-7-6-14-30-18)15-25-12-8-16(9-13-25)26-10-4-3-5-11-26/h6-7,14,16,20H,2-5,8-13,15H2,1H3,(H2,23,24,28)/t20-/m1/s1.

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

ethyl (4S)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 432.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51607853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).