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

C25H27N5O5 — CID 136865886

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

ethyl 4-[[(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 136865886) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is ethyl 4-[[(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
• PubChem CID: 136865886
• Molecular Formula: C25H27N5O5
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.20
• IUPAC Name: ethyl 4-[[(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C25H27N5O5/c1-3-35-24(34)17-6-10-18(11-7-17)27-23(33)21-15(2)26-25-28-20(5-4-14-31)29-30(25)22(21)16-8-12-19(32)13-9-16/h6-13,22,31-32H,3-5,14H2,1-2H3,(H,27,33)(H,26,28,29)/t22-/m0/s1
• InChIKey: SBKTWXKYFQHVMD-QFIPXVFZSA-N
• XLogP: 3.01
• TPSA: 138.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 136865886) is ethyl 4-[[(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2ccc(O)cc2)cc1.

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

The InChIKey is SBKTWXKYFQHVMD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-3-35-24(34)17-6-10-18(11-7-17)27-23(33)21-15(2)26-25-28-20(5-4-14-31)29-30(25)22(21)16-8-12-19(32)13-9-16/h6-13,22,31-32H,3-5,14H2,1-2H3,(H,27,33)(H,26,28,29)/t22-/m0/s1.

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

ethyl 4-[[(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 477.52 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 136865886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).