5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

C18H18FN5O3 — CID 95861367

About 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 95861367) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
• PubChem CID: 95861367
• Molecular Formula: C18H18FN5O3
• Molecular Weight: 371.37 g/mol
• Exact Mass: 371.14
• IUPAC Name: 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
• SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)N1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1
• InChI: InChI=1S/C18H18FN5O3/c19-11-4-5-12-13(8-11)22-16(21-12)14-3-1-2-6-24(14)15(25)7-10-9-20-18(27)23-17(10)26/h4-5,8-9,14H,1-3,6-7H2,(H,21,22)(H2,20,23,26,27)/t14-/m0/s1
• InChIKey: TWTXSHMGJBGEQZ-AWEZNQCLSA-N
• XLogP: 1.37
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.37
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 95861367) is 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is O=C(Cc1c[nH]c(=O)[nH]c1=O)N1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1.

What is the InChIKey of 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?

The InChIKey is TWTXSHMGJBGEQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18FN5O3/c19-11-4-5-12-13(8-11)22-16(21-12)14-3-1-2-6-24(14)15(25)7-10-9-20-18(27)23-17(10)26/h4-5,8-9,14H,1-3,6-7H2,(H,21,22)(H2,20,23,26,27)/t14-/m0/s1.

What are the key properties of 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?

5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 371.37 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 95861367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).