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

C21H22N4O3 — CID 112878454

IUPACmethyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOc1ccccc1Nc1cc(Nc2ccccc2C(=O)OC)nc(C)n1
InChIInChI=1S/C21H22N4O3/c1-4-28-18-12-8-7-11-17(18)25-20-13-19(22-14(2)23-20)24-16-10-6-5-9-15(16)21(26)27-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyVSHJHVDNTXVMRC-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.46
Rot. Bonds7

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

methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112878454) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112878454
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOc1ccccc1Nc1cc(Nc2ccccc2C(=O)OC)nc(C)n1
InChIInChI=1S/C21H22N4O3/c1-4-28-18-12-8-7-11-17(18)25-20-13-19(22-14(2)23-20)24-16-10-6-5-9-15(16)21(26)27-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyVSHJHVDNTXVMRC-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

methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866294
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877855
methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112878838
methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878803
6-(2-ethoxyanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360701
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329
methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112872987
4-N-(2,6-difluorophenyl)-6-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878475
4-N-(2-ethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872848
6-(2-ethoxyanilino)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109368678
4-N-(2-ethoxyphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112875858

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112878454) is methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate is CCOc1ccccc1Nc1cc(Nc2ccccc2C(=O)OC)nc(C)n1.
What is the InChIKey of methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is VSHJHVDNTXVMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-28-18-12-8-7-11-17(18)25-20-13-19(22-14(2)23-20)24-16-10-6-5-9-15(16)21(26)27-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-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-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112878454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).