ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate

C21H17N5O3 — CID 109359913

IUPACethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(Nc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C21H17N5O3/c1-2-29-21(28)16-5-3-4-6-17(16)26-20(27)18-11-19(24-13-23-18)25-15-9-7-14(12-22)8-10-15/h3-11,13H,2H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyLECSDFFVIOHYKF-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate

ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109359913) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109359913
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Nameethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(Nc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C21H17N5O3/c1-2-29-21(28)16-5-3-4-6-17(16)26-20(27)18-11-19(24-13-23-18)25-15-9-7-14(12-22)8-10-15/h3-11,13H,2H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyLECSDFFVIOHYKF-UHFFFAOYSA-N
XLogP3.52
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]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 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867168
ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357982
ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109355963
methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359485
6-(4-cyanoanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109359086
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357072
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167557
6-(4-cyanoanilino)-N-(3,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109357075
ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359813
N-(4-chloro-2-methylphenyl)-6-(4-cyanoanilino)pyrimidine-4-carboxamide
CID 109358471
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109359913) is ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(Nc2ccc(C#N)cc2)ncn1.
What is the InChIKey of ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is LECSDFFVIOHYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-2-29-21(28)16-5-3-4-6-17(16)26-20(27)18-11-19(24-13-23-18)25-15-9-7-14(12-22)8-10-15/h3-11,13H,2H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 387.40 g/mol, XLogP of 3.52, 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)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109359913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).