(4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one

C₁₉H₂₂N₈O₂ — CID 154591596

About (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one

(4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one (PubChem CID 154591596) has the molecular formula C₁₉H₂₂N₈O₂ and a molecular weight of 394.44 g/mol. Its IUPAC name is (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
• PubChem CID: 154591596
• Molecular Formula: C₁₉H₂₂N₈O₂
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.19
• IUPAC Name: (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
• SMILES: CC[C@H]1COC(=O)N1c1nc(C)nc(N[C@@H](C)c2cn(-c3ccncc3)cn2)n1
• InChI: InChI=1S/C19H22N8O2/c1-4-14-10-29-19(28)27(14)18-24-13(3)23-17(25-18)22-12(2)16-9-26(11-21-16)15-5-7-20-8-6-15/h5-9,11-12,14H,4,10H2,1-3H3,(H,22,23,24,25)/t12-,14-/m0/s1
• InChIKey: YYVWQDSAFPAGEM-JSGCOSHPSA-N
• XLogP: 2.67
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one (CID 154591596) is (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one is CC[C@H]1COC(=O)N1c1nc(C)nc(N[C@@H](C)c2cn(-c3ccncc3)cn2)n1.

What is the InChIKey of (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?

The InChIKey is YYVWQDSAFPAGEM-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-4-14-10-29-19(28)27(14)18-24-13(3)23-17(25-18)22-12(2)16-9-26(11-21-16)15-5-7-20-8-6-15/h5-9,11-12,14H,4,10H2,1-3H3,(H,22,23,24,25)/t12-,14-/m0/s1.

What are the key properties of (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?

(4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one has a molecular weight of 394.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 154591596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154591596 — identifiers, structure, computed properties (public domain)

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