ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate

C18H22N4O3 — CID 109353818

IUPACethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(NC(C)(C)C)ncn2)cc1
InChIInChI=1S/C18H22N4O3/c1-5-25-17(24)12-6-8-13(9-7-12)21-16(23)14-10-15(20-11-19-14)22-18(2,3)4/h6-11H,5H2,1-4H3,(H,21,23)(H,19,20,22)
InChIKeyVJRVWHKOYJPRAW-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.12
Rot. Bonds5

About ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate

ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109353818) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109353818
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(NC(C)(C)C)ncn2)cc1
InChIInChI=1S/C18H22N4O3/c1-5-25-17(24)12-6-8-13(9-7-12)21-16(23)14-10-15(20-11-19-14)22-18(2,3)4/h6-11H,5H2,1-4H3,(H,21,23)(H,19,20,22)
InChIKeyVJRVWHKOYJPRAW-UHFFFAOYSA-N
XLogP3.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109339975
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
6-(tert-butylamino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109353739
ethyl 4-[[6-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109347370
ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357110
ethyl 4-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109346884
ethyl 4-[[6-(2-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357274
ethyl 4-[[6-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109348113
6-(tert-butylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109353761
ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109355569
ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109343078
methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109354250

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109353818) is ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(NC(C)(C)C)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is VJRVWHKOYJPRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-5-25-17(24)12-6-8-13(9-7-12)21-16(23)14-10-15(20-11-19-14)22-18(2,3)4/h6-11H,5H2,1-4H3,(H,21,23)(H,19,20,22).
What are the key properties of ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109353818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).