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

C17H20N4O4 — CID 109343078

IUPACethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(=O)NCCOC)ncn2)cc1
InChIInChI=1S/C17H20N4O4/c1-3-25-17(23)12-4-6-13(7-5-12)21-15-10-14(19-11-20-15)16(22)18-8-9-24-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyQAOVCZYAORNUJM-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.77
Rot. Bonds8

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

ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109343078) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109343078
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(=O)NCCOC)ncn2)cc1
InChIInChI=1S/C17H20N4O4/c1-3-25-17(23)12-4-6-13(7-5-12)21-15-10-14(19-11-20-15)16(22)18-8-9-24-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyQAOVCZYAORNUJM-UHFFFAOYSA-N
XLogP1.77
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[5-(2-methoxyethylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109275812
ethyl 4-[[4-(2-methoxyethylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109166844
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109347005
6-(4-cyanoanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109343097
N-(3-methoxypropyl)-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 109343362
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 53259305
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109350619
6-(4-methylanilino)-N-propylpyrimidine-4-carboxamide
CID 109338528
ethyl 4-[[5-(2-methoxyethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109227795
6-(4-tert-butylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109343382

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109343078) is ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C(=O)NCCOC)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is QAOVCZYAORNUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-3-25-17(23)12-4-6-13(7-5-12)21-15-10-14(19-11-20-15)16(22)18-8-9-24-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 344.37 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109343078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).