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

C21H20N4O4 — CID 112866797

IUPACmethyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(Nc2ccccc2C(=O)OC)ncn1
InChIInChI=1S/C21H20N4O4/c1-3-29-21(27)15-9-5-7-11-17(15)25-19-12-18(22-13-23-19)24-16-10-6-4-8-14(16)20(26)28-2/h4-13H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeySPKZICULPCOBAE-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.93
Rot. Bonds7

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

methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112866797) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112866797
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(Nc2ccccc2C(=O)OC)ncn1
InChIInChI=1S/C21H20N4O4/c1-3-29-21(27)15-9-5-7-11-17(15)25-19-12-18(22-13-23-19)24-16-10-6-4-8-14(16)20(26)28-2/h4-13H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeySPKZICULPCOBAE-UHFFFAOYSA-N
XLogP3.93
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866294
ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112855434
ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112854860
ethyl 2-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863557
methyl 2-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865413
ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867168
methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855585
methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865514
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357072
ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340941
ethyl 2-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339404
ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109355963

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate (CID 112866797) is methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(Nc2ccccc2C(=O)OC)ncn1.
What is the InChIKey of methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is SPKZICULPCOBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-29-21(27)15-9-5-7-11-17(15)25-19-12-18(22-13-23-19)24-16-10-6-4-8-14(16)20(26)28-2/h4-13H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112866797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).