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

C23H23N7O4 — CID 23536184

IUPACmethyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cc(OC)c(OC)cc4C)n3)n[nH]2)cc1
InChIInChI=1S/C23H23N7O4/c1-13-9-18(32-2)19(33-3)10-16(13)26-22-24-12-25-23(28-22)27-20-11-17(29-30-20)14-5-7-15(8-6-14)21(31)34-4/h5-12H,1-4H3,(H3,24,25,26,27,28,29,30)
InChIKeyZQTNSOBSSXFRHG-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.86
Rot. Bonds8

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

methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (PubChem CID 23536184) has the molecular formula C23H23N7O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
PubChem CID23536184
Molecular FormulaC23H23N7O4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Namemethyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cc(OC)c(OC)cc4C)n3)n[nH]2)cc1
InChIInChI=1S/C23H23N7O4/c1-13-9-18(32-2)19(33-3)10-16(13)26-22-24-12-25-23(28-22)27-20-11-17(29-30-20)14-5-7-15(8-6-14)21(31)34-4/h5-12H,1-4H3,(H3,24,25,26,27,28,29,30)
InChIKeyZQTNSOBSSXFRHG-UHFFFAOYSA-N
XLogP3.86
TPSA136.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
CID 23536218
methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
CID 23536204
2-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536686
ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 144790688
methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate
CID 21023715
methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate
CID 68915808
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
4-N-(3,4-dimethoxyphenyl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine
CID 23536414
methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate
CID 23536188
methyl 4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]carbamoyl]benzoate
CID 155970115
dimethyl 2-[(4,5-dimethoxy-2-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26949768
methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905031

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (CID 23536184) is methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cc(OC)c(OC)cc4C)n3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The InChIKey is ZQTNSOBSSXFRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O4/c1-13-9-18(32-2)19(33-3)10-16(13)26-22-24-12-25-23(28-22)27-20-11-17(29-30-20)14-5-7-15(8-6-14)21(31)34-4/h5-12H,1-4H3,(H3,24,25,26,27,28,29,30).
What are the key properties of methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate has a molecular weight of 461.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 23536184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).