methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate

C20H20N4O2 — CID 112865380

IUPACmethyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCc1ccccc1Nc1cc(Nc2cccc(C(=O)OC)c2)ncn1
InChIInChI=1S/C20H20N4O2/c1-3-14-7-4-5-10-17(14)24-19-12-18(21-13-22-19)23-16-9-6-8-15(11-16)20(25)26-2/h4-13H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyRFNLGWRJMVNWQY-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.31
Rot. Bonds6

About methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112865380) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112865380
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namemethyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCc1ccccc1Nc1cc(Nc2cccc(C(=O)OC)c2)ncn1
InChIInChI=1S/C20H20N4O2/c1-3-14-7-4-5-10-17(14)24-19-12-18(21-13-22-19)23-16-9-6-8-15(11-16)20(25)26-2/h4-13H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyRFNLGWRJMVNWQY-UHFFFAOYSA-N
XLogP4.31
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865178
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358989
methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112859383
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340145
1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112877552
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357225

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate (CID 112865380) is methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate is CCc1ccccc1Nc1cc(Nc2cccc(C(=O)OC)c2)ncn1.
What is the InChIKey of methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is RFNLGWRJMVNWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-14-7-4-5-10-17(14)24-19-12-18(21-13-22-19)23-16-9-6-8-15(11-16)20(25)26-2/h4-13H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 348.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112865380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).