ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate

C20H17N5O2 — CID 112867168

IUPACethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(Nc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C20H17N5O2/c1-2-27-20(26)16-5-3-4-6-17(16)25-19-11-18(22-13-23-19)24-15-9-7-14(12-21)8-10-15/h3-11,13H,2H2,1H3,(H2,22,23,24,25)
InChIKeyOHHHTKWCMJVEFL-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.01
Rot. Bonds6

About ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112867168) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112867168
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Nameethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(Nc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C20H17N5O2/c1-2-27-20(26)16-5-3-4-6-17(16)25-19-11-18(22-13-23-19)24-15-9-7-14(12-21)8-10-15/h3-11,13H,2H2,1H3,(H2,22,23,24,25)
InChIKeyOHHHTKWCMJVEFL-UHFFFAOYSA-N
XLogP4.01
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109359913
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
methyl 2-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865413
methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359485
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
ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357982
4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865429
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357072
methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866857

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate (CID 112867168) is ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(Nc2ccc(C#N)cc2)ncn1.
What is the InChIKey of ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is OHHHTKWCMJVEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-2-27-20(26)16-5-3-4-6-17(16)25-19-11-18(22-13-23-19)24-15-9-7-14(12-21)8-10-15/h3-11,13H,2H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 359.39 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112867168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).