1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane

C₁₅H₂₄ClN₃ — CID 80977670

About 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane

1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane (PubChem CID 80977670) has the molecular formula C₁₅H₂₄ClN₃ and a molecular weight of 281.83 g/mol. Its IUPAC name is 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane.

Molecular Properties

• Compound Name: 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane
• PubChem CID: 80977670
• Molecular Formula: C₁₅H₂₄ClN₃
• Molecular Weight: 281.83 g/mol
• Exact Mass: 281.17
• IUPAC Name: 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane
• SMILES: Cc1c(Cl)nc(C(C)C)nc1N1CCCCCC1C
• InChI: InChI=1S/C15H24ClN3/c1-10(2)14-17-13(16)12(4)15(18-14)19-9-7-5-6-8-11(19)3/h10-11H,5-9H2,1-4H3
• InChIKey: IPMNAXGJTKFXFR-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.83
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane?

The IUPAC name of 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane (CID 80977670) is 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane.

What is the SMILES notation for 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane?

The canonical SMILES for 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane is Cc1c(Cl)nc(C(C)C)nc1N1CCCCCC1C.

What is the InChIKey of 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane?

The InChIKey is IPMNAXGJTKFXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3/c1-10(2)14-17-13(16)12(4)15(18-14)19-9-7-5-6-8-11(19)3/h10-11H,5-9H2,1-4H3.

What are the key properties of 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane?

1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane has a molecular weight of 281.83 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-2-methylazepane is sourced from PubChem (CID 80977670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 80977670 — identifiers, structure, computed properties (public domain)

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