3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

C25H19F3N6O4 — CID 70975067

IUPAC3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESCc1noc(C)c1-c1cnc(OCCn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)nc1
InChIInChI=1S/C25H19F3N6O4/c1-14-22(15(2)38-32-14)18-12-29-24(30-13-18)36-10-9-34-23(35)20-11-17(5-8-21(20)31-33-34)16-3-6-19(7-4-16)37-25(26,27)28/h3-8,11-13H,9-10H2,1-2H3
InChIKeyKXLKMQFRELFLSZ-UHFFFAOYSA-N
MW524.46 g/mol
LogP4.50
Rot. Bonds7

About 3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 70975067) has the molecular formula C25H19F3N6O4 and a molecular weight of 524.46 g/mol. Its IUPAC name is 3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID70975067
Molecular FormulaC25H19F3N6O4
Molecular Weight524.46 g/mol
Exact Mass524.14
IUPAC Name3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESCc1noc(C)c1-c1cnc(OCCn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)nc1
InChIInChI=1S/C25H19F3N6O4/c1-14-22(15(2)38-32-14)18-12-29-24(30-13-18)36-10-9-34-23(35)20-11-17(5-8-21(20)31-33-34)16-3-6-19(7-4-16)37-25(26,27)28/h3-8,11-13H,9-10H2,1-2H3
InChIKeyKXLKMQFRELFLSZ-UHFFFAOYSA-N
XLogP4.50
TPSA118.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
CID 134149984
trans-(1R,2R)-N-[2-(difluoromethoxy)ethyl]-N-[7-(4-propan-2-yloxyphenyl)-1,2-benzoxazol-4-yl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide
CID 177649039
N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 25195726
N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-1,2-oxazole-5-carboxamide
CID 25195727
N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 25195729
ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 59026439
N-(2-fluorophenyl)-N-[3-(3-methoxyphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67194630
N-(2-fluorophenyl)-N-[3-(4-methoxy-3-methylphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67196190
N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-N-(2-methoxyphenyl)acetamide
CID 67197183
N-[3-(2-fluoro-4-methoxyphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-N-(2-methylphenyl)acetamide
CID 67198101
N-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-N-(2-methoxyphenyl)acetamide
CID 67198268
N-[3-(2,4-difluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-N-(2-methoxyphenyl)acetamide
CID 67198802

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 70975067) is 3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is Cc1noc(C)c1-c1cnc(OCCn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)nc1.
What is the InChIKey of 3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is KXLKMQFRELFLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O4/c1-14-22(15(2)38-32-14)18-12-29-24(30-13-18)36-10-9-34-23(35)20-11-17(5-8-21(20)31-33-34)16-3-6-19(7-4-16)37-25(26,27)28/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of 3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 524.46 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70975067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).