[4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H26N6O — CID 71096171

IUPAC[4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccccc1-c1ccc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc2c1
InChIInChI=1S/C26H26N6O/c1-18-5-3-4-6-22(18)20-9-12-23-24(17-20)28-26(30-29-23)27-21-10-7-19(8-11-21)25(33)32-15-13-31(2)14-16-32/h3-12,17H,13-16H2,1-2H3,(H,27,28,30)
InChIKeyFDKCRVNQFJFPTG-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.13
Rot. Bonds4

About [4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71096171) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is [4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71096171
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name[4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccccc1-c1ccc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc2c1
InChIInChI=1S/C26H26N6O/c1-18-5-3-4-6-22(18)20-9-12-23-24(17-20)28-26(30-29-23)27-21-10-7-19(8-11-21)25(33)32-15-13-31(2)14-16-32/h3-12,17H,13-16H2,1-2H3,(H,27,28,30)
InChIKeyFDKCRVNQFJFPTG-UHFFFAOYSA-N
XLogP4.13
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 11569389
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
[4-(4-anilinopyrimidin-2-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085240
[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387714
acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
CID 142946245
[4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 171348671
[4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 108776754
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 108763681
2-(2-methylphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 110664380
6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10006987
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 99987199

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 71096171) is [4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1ccccc1-c1ccc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc2c1.
What is the InChIKey of [4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FDKCRVNQFJFPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-18-5-3-4-6-22(18)20-9-12-23-24(17-20)28-26(30-29-23)27-21-10-7-19(8-11-21)25(33)32-15-13-31(2)14-16-32/h3-12,17H,13-16H2,1-2H3,(H,27,28,30).
What are the key properties of [4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 438.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71096171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).