methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate

C21H22N4O3 — CID 112930880

IUPACmethyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOc1ccc(Nc2cc(C)nc(Nc3ccccc3C(=O)OC)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-4-28-16-11-9-15(10-12-16)23-19-13-14(2)22-21(25-19)24-18-8-6-5-7-17(18)20(26)27-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyPJSAXOPYFPRBGZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.46
Rot. Bonds7

About methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate

methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112930880) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112930880
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOc1ccc(Nc2cc(C)nc(Nc3ccccc3C(=O)OC)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-4-28-16-11-9-15(10-12-16)23-19-13-14(2)22-21(25-19)24-18-8-6-5-7-17(18)20(26)27-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyPJSAXOPYFPRBGZ-UHFFFAOYSA-N
XLogP4.46
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
methyl 2-[[4-[4-(dimethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931594
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931164
methyl 2-[[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931602
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931596
methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931597
methyl 2-[(6-ethoxy-2-methylquinolin-4-yl)amino]benzoate
CID 169487758

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112930880) is methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate is CCOc1ccc(Nc2cc(C)nc(Nc3ccccc3C(=O)OC)n2)cc1.
What is the InChIKey of methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is PJSAXOPYFPRBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-28-16-11-9-15(10-12-16)23-19-13-14(2)22-21(25-19)24-18-8-6-5-7-17(18)20(26)27-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112930880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).