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

C15H19N5O2 — CID 112940603

IUPACmethyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnnc(NCC(C)C)n2)cc1
InChIInChI=1S/C15H19N5O2/c1-10(2)8-16-15-19-13(9-17-20-15)18-12-6-4-11(5-7-12)14(21)22-3/h4-7,9-10H,8H2,1-3H3,(H2,16,18,19,20)
InChIKeySKUFEDGXPUTHGP-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.47
Rot. Bonds6

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

methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112940603) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112940603
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Namemethyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnnc(NCC(C)C)n2)cc1
InChIInChI=1S/C15H19N5O2/c1-10(2)8-16-15-19-13(9-17-20-15)18-12-6-4-11(5-7-12)14(21)22-3/h4-7,9-10H,8H2,1-3H3,(H2,16,18,19,20)
InChIKeySKUFEDGXPUTHGP-UHFFFAOYSA-N
XLogP2.47
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-N-(4-ethylphenyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940558
methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112953044
methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938838
methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956449
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580
methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112940408
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
methyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939431
3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940614
ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939059
methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112944842
methyl 4-(2-methylpropylamino)benzoate
CID 12045610

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112940603) is methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2cnnc(NCC(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is SKUFEDGXPUTHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-10(2)8-16-15-19-13(9-17-20-15)18-12-6-4-11(5-7-12)14(21)22-3/h4-7,9-10H,8H2,1-3H3,(H2,16,18,19,20).
What are the key properties of methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 301.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112940603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).