methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

C22H21N7O3 — CID 23536192

IUPACmethyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCc4ccccc4OC)n3)n[nH]2)cc1
InChIInChI=1S/C22H21N7O3/c1-31-18-6-4-3-5-16(18)12-23-21-24-13-25-22(27-21)26-19-11-17(28-29-19)14-7-9-15(10-8-14)20(30)32-2/h3-11,13H,12H2,1-2H3,(H3,23,24,25,26,27,28,29)
InChIKeyQNCLMUVBLYOFBQ-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.41
Rot. Bonds8

About methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (PubChem CID 23536192) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
PubChem CID23536192
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Namemethyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCc4ccccc4OC)n3)n[nH]2)cc1
InChIInChI=1S/C22H21N7O3/c1-31-18-6-4-3-5-16(18)12-23-21-24-13-25-22(27-21)26-19-11-17(28-29-19)14-7-9-15(10-8-14)20(30)32-2/h3-11,13H,12H2,1-2H3,(H3,23,24,25,26,27,28,29)
InChIKeyQNCLMUVBLYOFBQ-UHFFFAOYSA-N
XLogP3.41
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (CID 23536192) is methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ncnc(NCc4ccccc4OC)n3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The InChIKey is QNCLMUVBLYOFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-31-18-6-4-3-5-16(18)12-23-21-24-13-25-22(27-21)26-19-11-17(28-29-19)14-7-9-15(10-8-14)20(30)32-2/h3-11,13H,12H2,1-2H3,(H3,23,24,25,26,27,28,29).
What are the key properties of methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate has a molecular weight of 431.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-[(2-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 23536192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).