6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde

C23H21N5O4 — CID 139462772

About 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde

6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde (PubChem CID 139462772) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde
• PubChem CID: 139462772
• Molecular Formula: C23H21N5O4
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.16
• IUPAC Name: 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde
• SMILES: COc1ccc2c(C=O)c(C(=O)N3CCOC(c4cc(C)nc5ncnn45)C3)ccc2c1
• InChI: InChI=1S/C23H21N5O4/c1-14-9-20(28-23(26-14)24-13-25-28)21-11-27(7-8-32-21)22(30)18-5-3-15-10-16(31-2)4-6-17(15)19(18)12-29/h3-6,9-10,12-13,21H,7-8,11H2,1-2H3
• InChIKey: LHWPWCBYHMMSMA-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 98.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde?

The IUPAC name of 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde (CID 139462772) is 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde.

What is the SMILES notation for 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde?

The canonical SMILES for 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde is COc1ccc2c(C=O)c(C(=O)N3CCOC(c4cc(C)nc5ncnn45)C3)ccc2c1.

What is the InChIKey of 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde?

The InChIKey is LHWPWCBYHMMSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-14-9-20(28-23(26-14)24-13-25-28)21-11-27(7-8-32-21)22(30)18-5-3-15-10-16(31-2)4-6-17(15)19(18)12-29/h3-6,9-10,12-13,21H,7-8,11H2,1-2H3.

What are the key properties of 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde?

6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde has a molecular weight of 431.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde is sourced from PubChem (CID 139462772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).