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

C24H20F3N7O3 — CID 70974965

IUPAC3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H20F3N7O3/c25-24(26,27)37-18-5-2-16(3-6-18)17-4-7-20-19(14-17)22(36)34(31-30-20)15-21(35)32-10-12-33(13-11-32)23-28-8-1-9-29-23/h1-9,14H,10-13,15H2
InChIKeyZLWYNMIRQBBVLO-UHFFFAOYSA-N
MW511.46 g/mol
LogP2.50
Rot. Bonds5

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

3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 70974965) has the molecular formula C24H20F3N7O3 and a molecular weight of 511.46 g/mol. Its IUPAC name is 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID70974965
Molecular FormulaC24H20F3N7O3
Molecular Weight511.46 g/mol
Exact Mass511.16
IUPAC Name3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H20F3N7O3/c25-24(26,27)37-18-5-2-16(3-6-18)17-4-7-20-19(14-17)22(36)34(31-30-20)15-21(35)32-10-12-33(13-11-32)23-28-8-1-9-29-23/h1-9,14H,10-13,15H2
InChIKeyZLWYNMIRQBBVLO-UHFFFAOYSA-N
XLogP2.50
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 70974965) is 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is O=C(Cn1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is ZLWYNMIRQBBVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O3/c25-24(26,27)37-18-5-2-16(3-6-18)17-4-7-20-19(14-17)22(36)34(31-30-20)15-21(35)32-10-12-33(13-11-32)23-28-8-1-9-29-23/h1-9,14H,10-13,15H2.
What are the key properties of 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 511.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70974965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).