(7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C24H21IN4O3 — CID 137093669

About (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137093669) has the molecular formula C24H21IN4O3 and a molecular weight of 540.36 g/mol. Its IUPAC name is (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• PubChem CID: 137093669
• Molecular Formula: C24H21IN4O3
• Molecular Weight: 540.36 g/mol
• Exact Mass: 540.07
• IUPAC Name: (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• SMILES: CCOc1cc([C@@H]2CC(=O)Nc3ncnn32)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C24H21IN4O3/c1-2-31-21-11-17(20-12-22(30)28-24-26-14-27-29(20)24)10-19(25)23(21)32-13-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,14,20H,2,12-13H2,1H3,(H,26,27,28,30)/t20-/m0/s1
• InChIKey: IYMMKBJWZYJIHF-FQEVSTJZSA-N
• XLogP: 4.95
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.36
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The IUPAC name of (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137093669) is (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

What is the SMILES notation for (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The canonical SMILES for (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCOc1cc([C@@H]2CC(=O)Nc3ncnn32)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The InChIKey is IYMMKBJWZYJIHF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21IN4O3/c1-2-31-21-11-17(20-12-22(30)28-24-26-14-27-29(20)24)10-19(25)23(21)32-13-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,14,20H,2,12-13H2,1H3,(H,26,27,28,30)/t20-/m0/s1.

What are the key properties of (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

(7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 540.36 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137093669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).