methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate

C23H20ClN5O6 — CID 118945656

About methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate

methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (PubChem CID 118945656) has the molecular formula C23H20ClN5O6 and a molecular weight of 497.90 g/mol. Its IUPAC name is methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
• PubChem CID: 118945656
• Molecular Formula: C23H20ClN5O6
• Molecular Weight: 497.90 g/mol
• Exact Mass: 497.11
• IUPAC Name: methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
• SMILES: COC(=O)[C@@H](C)n1c(=O)nc(Nc2ccc(Oc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C23H20ClN5O6/c1-14(20(30)33-2)29-22(31)26-21(28(23(29)32)13-15-3-5-16(24)6-4-15)25-17-7-9-18(10-8-17)35-19-11-12-34-27-19/h3-12,14H,13H2,1-2H3,(H,25,26,31)/t14-/m1/s1
• InChIKey: BVNVDVMMEFODME-CQSZACIVSA-N
• XLogP: 3.36
• TPSA: 130.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.90
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?

The IUPAC name of methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (CID 118945656) is methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

What is the SMILES notation for methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?

The canonical SMILES for methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is COC(=O)[C@@H](C)n1c(=O)nc(Nc2ccc(Oc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?

The InChIKey is BVNVDVMMEFODME-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20ClN5O6/c1-14(20(30)33-2)29-22(31)26-21(28(23(29)32)13-15-3-5-16(24)6-4-15)25-17-7-9-18(10-8-17)35-19-11-12-34-27-19/h3-12,14H,13H2,1-2H3,(H,25,26,31)/t14-/m1/s1.

What are the key properties of methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?

methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate has a molecular weight of 497.90 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is sourced from PubChem (CID 118945656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).