4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C₁₈H₂₁ClN₄O₃ — CID 146215444

About 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146215444) has the molecular formula C₁₈H₂₁ClN₄O₃ and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
• PubChem CID: 146215444
• Molecular Formula: C₁₈H₂₁ClN₄O₃
• Molecular Weight: 376.84 g/mol
• Exact Mass: 376.13
• IUPAC Name: 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
• SMILES: Cc1cc(N2CCCOCC2c2cc3c(cc2Cl)OCCO3)nc(N)n1
• InChI: InChI=1S/C18H21ClN4O3/c1-11-7-17(22-18(20)21-11)23-3-2-4-24-10-14(23)12-8-15-16(9-13(12)19)26-6-5-25-15/h7-9,14H,2-6,10H2,1H3,(H2,20,21,22)
• InChIKey: WFZFERRRIJSXJM-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 82.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.84
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?

The IUPAC name of 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146215444) is 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

What is the SMILES notation for 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?

The canonical SMILES for 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOCC2c2cc3c(cc2Cl)OCCO3)nc(N)n1.

What is the InChIKey of 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?

The InChIKey is WFZFERRRIJSXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11-7-17(22-18(20)21-11)23-3-2-4-24-10-14(23)12-8-15-16(9-13(12)19)26-6-5-25-15/h7-9,14H,2-6,10H2,1H3,(H2,20,21,22).

What are the key properties of 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?

4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 376.84 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146215444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146215444 — identifiers, structure, computed properties (public domain)

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