5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen

C20H29N5O3 — CID 142346069

About 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen

5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen (PubChem CID 142346069) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen.

Molecular Properties

• Compound Name: 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen
• PubChem CID: 142346069
• Molecular Formula: C20H29N5O3
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.23
• IUPAC Name: 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen
• SMILES: COCCOc1ncc2c(n1)N(Cc1ccc(CN3CCC3)cc1)COCN2.[H][H]
• InChI: InChI=1S/C20H27N5O3.H2/c1-26-9-10-28-20-21-11-18-19(23-20)25(15-27-14-22-18)13-17-5-3-16(4-6-17)12-24-7-2-8-24;/h3-6,11,22H,2,7-10,12-15H2,1H3;1H
• InChIKey: AEESRTQLTXVQRX-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 71.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen?

The IUPAC name of 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen (CID 142346069) is 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen.

What is the SMILES notation for 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen?

The canonical SMILES for 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen is COCCOc1ncc2c(n1)N(Cc1ccc(CN3CCC3)cc1)COCN2.[H][H].

What is the InChIKey of 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen?

The InChIKey is AEESRTQLTXVQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.H2/c1-26-9-10-28-20-21-11-18-19(23-20)25(15-27-14-22-18)13-17-5-3-16(4-6-17)12-24-7-2-8-24;/h3-6,11,22H,2,7-10,12-15H2,1H3;1H.

What are the key properties of 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen?

5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen has a molecular weight of 387.48 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen is sourced from PubChem (CID 142346069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).