6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile

C23H18ClN7O3 — CID 118945658

About 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile

6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile (PubChem CID 118945658) has the molecular formula C23H18ClN7O3 and a molecular weight of 475.90 g/mol. Its IUPAC name is 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile
• PubChem CID: 118945658
• Molecular Formula: C23H18ClN7O3
• Molecular Weight: 475.90 g/mol
• Exact Mass: 475.12
• IUPAC Name: 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile
• SMILES: Cn1c(=O)n(N)/c(=N/c2ccc(Oc3cccc(C#N)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C23H18ClN7O3/c1-29-22(32)30(14-15-5-7-16(24)8-6-15)21(31(26)23(29)33)28-17-9-11-19(12-10-17)34-20-4-2-3-18(13-25)27-20/h2-12H,14,26H2,1H3/b28-21+
• InChIKey: NZLKRTBQZNHZCY-SGWCAAJKSA-N
• XLogP: 2.06
• TPSA: 133.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.90
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile?

The IUPAC name of 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile (CID 118945658) is 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile?

The canonical SMILES for 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile is Cn1c(=O)n(N)/c(=N/c2ccc(Oc3cccc(C#N)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile?

The InChIKey is NZLKRTBQZNHZCY-SGWCAAJKSA-N. The full InChI is InChI=1S/C23H18ClN7O3/c1-29-22(32)30(14-15-5-7-16(24)8-6-15)21(31(26)23(29)33)28-17-9-11-19(12-10-17)34-20-4-2-3-18(13-25)27-20/h2-12H,14,26H2,1H3/b28-21+.

What are the key properties of 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile?

6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile has a molecular weight of 475.90 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[1-amino-3-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazinan-2-ylidene]amino]phenoxy]pyridine-2-carbonitrile is sourced from PubChem (CID 118945658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).