5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

C21H16F3N5O4 — CID 118511603

IUPAC5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESCOc1cc(OC)nc(-c2c(-c3ccc(OC(F)(F)F)cc3)ccc3nnn(C)c(=O)c23)n1
InChIInChI=1S/C21H16F3N5O4/c1-29-20(30)18-14(27-28-29)9-8-13(11-4-6-12(7-5-11)33-21(22,23)24)17(18)19-25-15(31-2)10-16(26-19)32-3/h4-10H,1-3H3
InChIKeyNDDFWHBTQVWIPM-UHFFFAOYSA-N
MW459.38 g/mol
LogP3.37
Rot. Bonds5

About 5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 118511603) has the molecular formula C21H16F3N5O4 and a molecular weight of 459.38 g/mol. Its IUPAC name is 5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID118511603
Molecular FormulaC21H16F3N5O4
Molecular Weight459.38 g/mol
Exact Mass459.12
IUPAC Name5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESCOc1cc(OC)nc(-c2c(-c3ccc(OC(F)(F)F)cc3)ccc3nnn(C)c(=O)c23)n1
InChIInChI=1S/C21H16F3N5O4/c1-29-20(30)18-14(27-28-29)9-8-13(11-4-6-12(7-5-11)33-21(22,23)24)17(18)19-25-15(31-2)10-16(26-19)32-3/h4-10H,1-3H3
InChIKeyNDDFWHBTQVWIPM-UHFFFAOYSA-N
XLogP3.37
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-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

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 118511603) is 5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is COc1cc(OC)nc(-c2c(-c3ccc(OC(F)(F)F)cc3)ccc3nnn(C)c(=O)c23)n1.
What is the InChIKey of 5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is NDDFWHBTQVWIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O4/c1-29-20(30)18-14(27-28-29)9-8-13(11-4-6-12(7-5-11)33-21(22,23)24)17(18)19-25-15(31-2)10-16(26-19)32-3/h4-10H,1-3H3.
What are the key properties of 5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 459.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 118511603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).