4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide

C21H17IN6O2 — CID 89406248

IUPAC4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(CI)cc4)nnc3c2)ccn1
InChIInChI=1S/C21H17IN6O2/c1-23-20(29)19-11-16(8-9-24-19)30-15-6-7-17-18(10-15)27-28-21(26-17)25-14-4-2-13(12-22)3-5-14/h2-11H,12H2,1H3,(H,23,29)(H,25,26,28)
InChIKeyCKHNNHUAGMFPIX-UHFFFAOYSA-N
MW512.31 g/mol
LogP4.25
Rot. Bonds6

About 4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 89406248) has the molecular formula C21H17IN6O2 and a molecular weight of 512.31 g/mol. Its IUPAC name is 4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID89406248
Molecular FormulaC21H17IN6O2
Molecular Weight512.31 g/mol
Exact Mass512.05
IUPAC Name4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(CI)cc4)nnc3c2)ccn1
InChIInChI=1S/C21H17IN6O2/c1-23-20(29)19-11-16(8-9-24-19)30-15-6-7-17-18(10-15)27-28-21(26-17)25-14-4-2-13(12-22)3-5-14/h2-11H,12H2,1H3,(H,23,29)(H,25,26,28)
InChIKeyCKHNNHUAGMFPIX-UHFFFAOYSA-N
XLogP4.25
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89406247
4-[[3-[(2,4-dichlorobenzoyl)amino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
CID 59135384
4-(2-anilinoquinazolin-6-yl)oxy-N-methylpyridine-2-carboxamide
CID 57399505
N-methyl-4-[[3-[(4-methylbenzoyl)amino]-1,2,4-benzotriazin-6-yl]oxy]pyridine-2-carboxamide
CID 58624211
4-[2-[(6-chloro-3-pyridinyl)amino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 59254896
N-methyl-4-[[2-(4-methylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
CID 22040960
4-[2-(4-bromo-3-fluoroanilino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 59254857
N-methyl-4-[[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]pyridine-2-carboxamide
CID 59135412
N-methyl-4-[[3-[(3-methylphenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]pyridine-2-carboxamide
CID 70652979
4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 70931544
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetic acid
CID 61395400

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide (CID 89406248) is 4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(CI)cc4)nnc3c2)ccn1.
What is the InChIKey of 4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is CKHNNHUAGMFPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN6O2/c1-23-20(29)19-11-16(8-9-24-19)30-15-6-7-17-18(10-15)27-28-21(26-17)25-14-4-2-13(12-22)3-5-14/h2-11H,12H2,1H3,(H,23,29)(H,25,26,28).
What are the key properties of 4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 512.31 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 89406248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).