5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile

C23H18ClN7O3 — CID 118945458

About 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile

5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile (PubChem CID 118945458) has the molecular formula C23H18ClN7O3 and a molecular weight of 475.90 g/mol. Its IUPAC name is 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
• PubChem CID: 118945458
• Molecular Formula: C23H18ClN7O3
• Molecular Weight: 475.90 g/mol
• Exact Mass: 475.12
• IUPAC Name: 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
• SMILES: CCn1c(=O)nc(Nc2ccc(Oc3cnc(C#N)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C23H18ClN7O3/c1-2-30-22(32)29-21(31(23(30)33)14-15-3-5-16(24)6-4-15)28-17-7-9-19(10-8-17)34-20-13-26-18(11-25)12-27-20/h3-10,12-13H,2,14H2,1H3,(H,28,29,32)
• InChIKey: ZVKPXQWKRYTPOA-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 127.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.90
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile?

The IUPAC name of 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile (CID 118945458) is 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile is CCn1c(=O)nc(Nc2ccc(Oc3cnc(C#N)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile?

The InChIKey is ZVKPXQWKRYTPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O3/c1-2-30-22(32)29-21(31(23(30)33)14-15-3-5-16(24)6-4-15)28-17-7-9-19(10-8-17)34-20-13-26-18(11-25)12-27-20/h3-10,12-13H,2,14H2,1H3,(H,28,29,32).

What are the key properties of 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile?

5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile has a molecular weight of 475.90 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile is sourced from PubChem (CID 118945458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).