6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one

C19H15N5O2 — CID 71000844

IUPAC6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one
SMILESCc1ccc(-c2ccc3nnn(OCc4ncccn4)c(=O)c3c2)cc1
InChIInChI=1S/C19H15N5O2/c1-13-3-5-14(6-4-13)15-7-8-17-16(11-15)19(25)24(23-22-17)26-12-18-20-9-2-10-21-18/h2-11H,12H2,1H3
InChIKeyPGMHPIAAWSHCDP-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.19
Rot. Bonds4

About 6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one

6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one (PubChem CID 71000844) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one
PubChem CID71000844
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one
SMILESCc1ccc(-c2ccc3nnn(OCc4ncccn4)c(=O)c3c2)cc1
InChIInChI=1S/C19H15N5O2/c1-13-3-5-14(6-4-13)15-7-8-17-16(11-15)19(25)24(23-22-17)26-12-18-20-9-2-10-21-18/h2-11H,12H2,1H3
InChIKeyPGMHPIAAWSHCDP-UHFFFAOYSA-N
XLogP2.19
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-phenyl-3-(2-pyrimidin-2-yloxyethyl)-1,2,3-benzotriazin-4-one
CID 141435932
6-methyl-3-phenyl-1,2,3-benzotriazin-4-one
CID 132525992
3,6-dimethyl-1,2,3-benzotriazin-4-one
CID 122431911
2-methyl-3,6-diphenylquinazolin-4-one
CID 155516068
3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70974714
3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70975063
3-propan-2-yloxy-1,2,3-benzotriazin-4-one
CID 58235374
6-[4-(4-chlorophenoxy)phenyl]-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one
CID 70975024
3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70974631
6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one
CID 70974628
(4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate
CID 163514708
iridium;tris(2-[4-(4-methylphenyl)phenyl]pyridine)
CID 173084530

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one (CID 71000844) is 6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one is Cc1ccc(-c2ccc3nnn(OCc4ncccn4)c(=O)c3c2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one?
The InChIKey is PGMHPIAAWSHCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-13-3-5-14(6-4-13)15-7-8-17-16(11-15)19(25)24(23-22-17)26-12-18-20-9-2-10-21-18/h2-11H,12H2,1H3.
What are the key properties of 6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one?
6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one has a molecular weight of 345.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-(pyrimidin-2-ylmethoxy)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 71000844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).