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

C21H23N5O2 — CID 112964819

IUPACethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nncc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H23N5O2/c1-4-28-20(27)17-7-5-6-8-18(17)24-21-25-19(13-22-26-21)23-16-11-9-15(10-12-16)14(2)3/h5-14H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyREPZJZJTVMNKNW-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.66
Rot. Bonds7

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

ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112964819) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112964819
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Nameethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nncc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H23N5O2/c1-4-28-20(27)17-7-5-6-8-18(17)24-21-25-19(13-22-26-21)23-16-11-9-15(10-12-16)14(2)3/h5-14H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyREPZJZJTVMNKNW-UHFFFAOYSA-N
XLogP4.66
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
ethyl 2-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938878
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
ethyl 2-[[5-(1-phenylethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112949030
ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968684
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963290
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112969349
ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112958536
ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952775
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112964819) is ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nncc(Nc2ccc(C(C)C)cc2)n1.
What is the InChIKey of ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is REPZJZJTVMNKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-4-28-20(27)17-7-5-6-8-18(17)24-21-25-19(13-22-26-21)23-16-11-9-15(10-12-16)14(2)3/h5-14H,4H2,1-3H3,(H2,23,24,25,26).
What are the key properties of ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 377.45 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112964819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).