(4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one

C₂₀H₂₂ClN₇O₂ — CID 154960817

About (4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one

(4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one (PubChem CID 154960817) has the molecular formula C₂₀H₂₂ClN₇O₂ and a molecular weight of 427.90 g/mol. Its IUPAC name is (4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one
• PubChem CID: 154960817
• Molecular Formula: C₂₀H₂₂ClN₇O₂
• Molecular Weight: 427.90 g/mol
• Exact Mass: 427.15
• IUPAC Name: (4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one
• SMILES: CC[C@H]1COC(=O)N1c1nc(C)nc(NC(C)c2cn(-c3ccc(Cl)cc3)cn2)n1
• InChI: InChI=1S/C20H22ClN7O2/c1-4-15-10-30-20(29)28(15)19-25-13(3)24-18(26-19)23-12(2)17-9-27(11-22-17)16-7-5-14(21)6-8-16/h5-9,11-12,15H,4,10H2,1-3H3,(H,23,24,25,26)/t12?,15-/m0/s1
• InChIKey: TXQHMQXXUZJQGX-CVRLYYSRSA-N
• XLogP: 3.93
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.90
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one (CID 154960817) is (4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one is CC[C@H]1COC(=O)N1c1nc(C)nc(NC(C)c2cn(-c3ccc(Cl)cc3)cn2)n1.

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

The InChIKey is TXQHMQXXUZJQGX-CVRLYYSRSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c1-4-15-10-30-20(29)28(15)19-25-13(3)24-18(26-19)23-12(2)17-9-27(11-22-17)16-7-5-14(21)6-8-16/h5-9,11-12,15H,4,10H2,1-3H3,(H,23,24,25,26)/t12?,15-/m0/s1.

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

(4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one has a molecular weight of 427.90 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 154960817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154960817 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.