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

C20H24F2N4O4 — CID 95183889

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

ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95183889) has the molecular formula C20H24F2N4O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95183889
• Molecular Formula: C20H24F2N4O4
• Molecular Weight: 422.43 g/mol
• Exact Mass: 422.18
• IUPAC Name: ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C20H24F2N4O4/c1-2-30-19(28)16-15(10-26-7-5-11(6-8-26)18(23)27)24-20(29)25-17(16)12-3-4-13(21)14(22)9-12/h3-4,9,11,17H,2,5-8,10H2,1H3,(H2,23,27)(H2,24,25,29)/t17-/m0/s1
• InChIKey: ZEJMOTHPNNDBHY-KRWDZBQOSA-N
• XLogP: 1.33
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.43
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95183889) is ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1.

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

The InChIKey is ZEJMOTHPNNDBHY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24F2N4O4/c1-2-30-19(28)16-15(10-26-7-5-11(6-8-26)18(23)27)24-20(29)25-17(16)12-3-4-13(21)14(22)9-12/h3-4,9,11,17H,2,5-8,10H2,1H3,(H2,23,27)(H2,24,25,29)/t17-/m0/s1.

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

ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 422.43 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95183889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).