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

C20H17N5O2 — CID 112867089

IUPACethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3ccc(C#N)cc3)ncn2)cc1
InChIInChI=1S/C20H17N5O2/c1-2-27-20(26)15-5-9-17(10-6-15)25-19-11-18(22-13-23-19)24-16-7-3-14(12-21)4-8-16/h3-11,13H,2H2,1H3,(H2,22,23,24,25)
InChIKeyKKVZNRTWYMRVHE-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.01
Rot. Bonds6

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

ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112867089) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112867089
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Nameethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3ccc(C#N)cc3)ncn2)cc1
InChIInChI=1S/C20H17N5O2/c1-2-27-20(26)15-5-9-17(10-6-15)25-19-11-18(22-13-23-19)24-16-7-3-14(12-21)4-8-16/h3-11,13H,2H2,1H3,(H2,22,23,24,25)
InChIKeyKKVZNRTWYMRVHE-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

Analyze ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867168
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 53259305
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865429
ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863541
ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858175
ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109359913
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate (CID 112867089) is ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(Nc3ccc(C#N)cc3)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is KKVZNRTWYMRVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-2-27-20(26)15-5-9-17(10-6-15)25-19-11-18(22-13-23-19)24-16-7-3-14(12-21)4-8-16/h3-11,13H,2H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[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 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112867089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).