6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one

C29H24ClN7O3 — CID 70975024

About 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one

6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one (PubChem CID 70975024) has the molecular formula C29H24ClN7O3 and a molecular weight of 554.01 g/mol. Its IUPAC name is 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

• Compound Name: 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one
• PubChem CID: 70975024
• Molecular Formula: C29H24ClN7O3
• Molecular Weight: 554.01 g/mol
• Exact Mass: 553.16
• IUPAC Name: 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one
• SMILES: O=C(Cn1nnc2ccc(-c3ccc(Oc4ccc(Cl)cc4)cc3)cc2c1=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C29H24ClN7O3/c30-22-5-9-24(10-6-22)40-23-7-2-20(3-8-23)21-4-11-26-25(18-21)28(39)37(34-33-26)19-27(38)35-14-16-36(17-15-35)29-31-12-1-13-32-29/h1-13,18H,14-17,19H2
• InChIKey: FBPYNRKZMQEMHM-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 106.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.01
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one?

The IUPAC name of 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one (CID 70975024) is 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one.

What is the SMILES notation for 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one?

The canonical SMILES for 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one is O=C(Cn1nnc2ccc(-c3ccc(Oc4ccc(Cl)cc4)cc3)cc2c1=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one?

The InChIKey is FBPYNRKZMQEMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN7O3/c30-22-5-9-24(10-6-22)40-23-7-2-20(3-8-23)21-4-11-26-25(18-21)28(39)37(34-33-26)19-27(38)35-14-16-36(17-15-35)29-31-12-1-13-32-29/h1-13,18H,14-17,19H2.

What are the key properties of 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one?

6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 554.01 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70975024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).