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

C23H17ClN6O5 — CID 162224027

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

4-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-3-oxobutanenitrile (PubChem CID 162224027) has the molecular formula C23H17ClN6O5 and a molecular weight of 492.88 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-3-oxobutanenitrile.

Molecular Properties

• Compound Name: 4-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-3-oxobutanenitrile
• PubChem CID: 162224027
• Molecular Formula: C23H17ClN6O5
• Molecular Weight: 492.88 g/mol
• Exact Mass: 492.09
• IUPAC Name: 4-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-3-oxobutanenitrile
• SMILES: N#CCC(=O)Cn1c(=O)nc(Nc2ccc(Oc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C23H17ClN6O5/c24-16-3-1-15(2-4-16)13-29-21(27-22(32)30(23(29)33)14-18(31)9-11-25)26-17-5-7-19(8-6-17)35-20-10-12-34-28-20/h1-8,10,12H,9,13-14H2,(H,26,27,32)
• InChIKey: ZUMZERJQNIYMGU-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 145.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.88
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-3-oxobutanenitrile (CID 162224027) is 4-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-3-oxobutanenitrile.

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

The canonical SMILES for 4-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-3-oxobutanenitrile is N#CCC(=O)Cn1c(=O)nc(Nc2ccc(Oc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

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

The InChIKey is ZUMZERJQNIYMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O5/c24-16-3-1-15(2-4-16)13-29-21(27-22(32)30(23(29)33)14-18(31)9-11-25)26-17-5-7-19(8-6-17)35-20-10-12-34-28-20/h1-8,10,12H,9,13-14H2,(H,26,27,32).

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

4-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-3-oxobutanenitrile has a molecular weight of 492.88 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-3-oxobutanenitrile is sourced from PubChem (CID 162224027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).