2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide

C₁₇H₂₉N₅O — CID 133351609

About 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide

2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide (PubChem CID 133351609) has the molecular formula C₁₇H₂₉N₅O and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide
• PubChem CID: 133351609
• Molecular Formula: C₁₇H₂₉N₅O
• Molecular Weight: 319.45 g/mol
• Exact Mass: 319.24
• IUPAC Name: 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide
• SMILES: CCNC(=O)CN1CCCN(c2ccnc(C(C)(C)C)n2)CC1
• InChI: InChI=1S/C17H29N5O/c1-5-18-15(23)13-21-9-6-10-22(12-11-21)14-7-8-19-16(20-14)17(2,3)4/h7-8H,5-6,9-13H2,1-4H3,(H,18,23)
• InChIKey: OGTVFNPJSMWUQG-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.45
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide?

The IUPAC name of 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide (CID 133351609) is 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide.

What is the SMILES notation for 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide?

The canonical SMILES for 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCCN(c2ccnc(C(C)(C)C)n2)CC1.

What is the InChIKey of 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide?

The InChIKey is OGTVFNPJSMWUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-5-18-15(23)13-21-9-6-10-22(12-11-21)14-7-8-19-16(20-14)17(2,3)4/h7-8H,5-6,9-13H2,1-4H3,(H,18,23).

What are the key properties of 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide?

2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide has a molecular weight of 319.45 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide is sourced from PubChem (CID 133351609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 133351609 — identifiers, structure, computed properties (public domain)

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