ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate

C21H17N5O3 — CID 109270511

IUPACethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(Nc3ccccc3C#N)nc2)cc1
InChIInChI=1S/C21H17N5O3/c1-2-29-20(28)14-7-9-17(10-8-14)25-19(27)16-12-23-21(24-13-16)26-18-6-4-3-5-15(18)11-22/h3-10,12-13H,2H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyFNZKGNUVTVAWOZ-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate

ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109270511) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109270511
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Nameethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(Nc3ccccc3C#N)nc2)cc1
InChIInChI=1S/C21H17N5O3/c1-2-29-20(28)14-7-9-17(10-8-14)25-19(27)16-12-23-21(24-13-16)26-18-6-4-3-5-15(18)11-22/h3-10,12-13H,2H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyFNZKGNUVTVAWOZ-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

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Related Compounds

ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200785
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266662
N-(2-cyanophenyl)-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109269736
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270514
methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270211
ethyl 4-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-5-carbonyl]amino]benzoate
CID 109270516
2-(2-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266440
ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
CID 109257110
ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109265855
2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109270464
2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
CID 109268313

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109270511) is ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cnc(Nc3ccccc3C#N)nc2)cc1.
What is the InChIKey of ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is FNZKGNUVTVAWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-2-29-20(28)14-7-9-17(10-8-14)25-19(27)16-12-23-21(24-13-16)26-18-6-4-3-5-15(18)11-22/h3-10,12-13H,2H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate?
ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-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 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109270511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).