ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

C22H21N5O4 — CID 4109089

About ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 4109089) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
• PubChem CID: 4109089
• Molecular Formula: C22H21N5O4
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.16
• IUPAC Name: ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
• SMILES: C=C1Nc2ncnn2C(c2cccc(O)c2)C1C(=O)Nc1ccc(C(=O)OCC)cc1
• InChI: InChI=1S/C22H21N5O4/c1-3-31-21(30)14-7-9-16(10-8-14)26-20(29)18-13(2)25-22-23-12-24-27(22)19(18)15-5-4-6-17(28)11-15/h4-12,18-19,28H,2-3H2,1H3,(H,26,29)(H,23,24,25)
• InChIKey: OZHCRFOSNSQJJS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 4109089) is ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is C=C1Nc2ncnn2C(c2cccc(O)c2)C1C(=O)Nc1ccc(C(=O)OCC)cc1.

What is the InChIKey of ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

The InChIKey is OZHCRFOSNSQJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-3-31-21(30)14-7-9-16(10-8-14)26-20(29)18-13(2)25-22-23-12-24-27(22)19(18)15-5-4-6-17(28)11-15/h4-12,18-19,28H,2-3H2,1H3,(H,26,29)(H,23,24,25).

What are the key properties of ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 419.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 4109089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).