(E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide

C28H27N5O3 — CID 136791848

About (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide (PubChem CID 136791848) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
• PubChem CID: 136791848
• Molecular Formula: C28H27N5O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.21
• IUPAC Name: (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
• SMILES: COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4OC)nn32)cc1
• InChI: InChI=1S/C28H27N5O3/c1-35-22-15-12-20(13-16-22)24-18-23(19-8-4-3-5-9-19)29-28-31-27(32-33(24)28)30-26(34)17-14-21-10-6-7-11-25(21)36-2/h3-17,23-24H,18H2,1-2H3,(H2,29,30,31,32,34)/b17-14+/t23-,24-/m0/s1
• InChIKey: JHYAANJLUSJRFW-BISDYELISA-N
• XLogP: 5.09
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide (CID 136791848) is (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide is COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4OC)nn32)cc1.

What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?

The InChIKey is JHYAANJLUSJRFW-BISDYELISA-N. The full InChI is InChI=1S/C28H27N5O3/c1-35-22-15-12-20(13-16-22)24-18-23(19-8-4-3-5-9-19)29-28-31-27(32-33(24)28)30-26(34)17-14-21-10-6-7-11-25(21)36-2/h3-17,23-24H,18H2,1-2H3,(H2,29,30,31,32,34)/b17-14+/t23-,24-/m0/s1.

What are the key properties of (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?

(E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide has a molecular weight of 481.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide is sourced from PubChem (CID 136791848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).