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

IUPAC6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccc(-c3ccc(Oc4ccc(Cl)cc4)cc3)cc2c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=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
InChIKeyFBPYNRKZMQEMHM-UHFFFAOYSA-N
MW554.01 g/mol
LogP4.04
Rot. Bonds6

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 Name6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one
PubChem CID70975024
Molecular FormulaC29H24ClN7O3
Molecular Weight554.01 g/mol
Exact Mass553.16
IUPAC Name6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccc(-c3ccc(Oc4ccc(Cl)cc4)cc3)cc2c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=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
InChIKeyFBPYNRKZMQEMHM-UHFFFAOYSA-N
XLogP4.04
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.01
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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).