methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate

C20H21N5O3 — CID 112967786

IUPACmethyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(Nc3ccccc3OC(C)C)n2)cc1
InChIInChI=1S/C20H21N5O3/c1-13(2)28-17-7-5-4-6-16(17)23-18-12-21-25-20(24-18)22-15-10-8-14(9-11-15)19(26)27-3/h4-13H,1-3H3,(H2,22,23,24,25)
InChIKeyRGDZONXBVGZJTO-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.93
Rot. Bonds7

About methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate

methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112967786) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112967786
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namemethyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(Nc3ccccc3OC(C)C)n2)cc1
InChIInChI=1S/C20H21N5O3/c1-13(2)28-17-7-5-4-6-16(17)23-18-12-21-25-20(24-18)22-15-10-8-14(9-11-15)19(26)27-3/h4-13H,1-3H3,(H2,22,23,24,25)
InChIKeyRGDZONXBVGZJTO-UHFFFAOYSA-N
XLogP3.93
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate with MolForge

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Related Compounds

1-[4-[[3-(2-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967821
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116
5-N-(2-propan-2-yloxyphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964848
methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112931067
3-N-(3,5-dichlorophenyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967800
methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968762
methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938838
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490
5-N-(2-propan-2-yloxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967777
methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967408
1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905111
5-N-(2,5-dimethoxyphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967814

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112967786) is methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2nncc(Nc3ccccc3OC(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is RGDZONXBVGZJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13(2)28-17-7-5-4-6-16(17)23-18-12-21-25-20(24-18)22-15-10-8-14(9-11-15)19(26)27-3/h4-13H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112967786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).