[4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C23H21Cl2N5O2 — CID 75281751

About [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 75281751) has the molecular formula C23H21Cl2N5O2 and a molecular weight of 470.36 g/mol. Its IUPAC name is [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
• PubChem CID: 75281751
• Molecular Formula: C23H21Cl2N5O2
• Molecular Weight: 470.36 g/mol
• Exact Mass: 469.11
• IUPAC Name: [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
• SMILES: Cc1ccc(-c2ncccn2)c(C(=O)N2CC3CC3CC2COc2cc(Cl)cc(Cl)n2)n1
• InChI: InChI=1S/C23H21Cl2N5O2/c1-13-3-4-18(22-26-5-2-6-27-22)21(28-13)23(31)30-11-15-7-14(15)8-17(30)12-32-20-10-16(24)9-19(25)29-20/h2-6,9-10,14-15,17H,7-8,11-12H2,1H3
• InChIKey: SQWPSKOKJUDZAV-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 81.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The IUPAC name of [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 75281751) is [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

What is the SMILES notation for [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The canonical SMILES for [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CC3CC3CC2COc2cc(Cl)cc(Cl)n2)n1.

What is the InChIKey of [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The InChIKey is SQWPSKOKJUDZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O2/c1-13-3-4-18(22-26-5-2-6-27-22)21(28-13)23(31)30-11-15-7-14(15)8-17(30)12-32-20-10-16(24)9-19(25)29-20/h2-6,9-10,14-15,17H,7-8,11-12H2,1H3.

What are the key properties of [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

[4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 470.36 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 75281751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).