2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide

C21H28N4O5 — CID 3039017

IUPAC2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide
SMILESCOc1cc(-c2nc(CC(=O)NO)cc(N3CCCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C21H28N4O5/c1-28-16-10-14(11-17(29-2)20(16)30-3)21-22-15(13-19(26)24-27)12-18(23-21)25-8-6-4-5-7-9-25/h10-12,27H,4-9,13H2,1-3H3,(H,24,26)
InChIKeyROYLSJONFLHCRR-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.60
Rot. Bonds7

About 2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide

2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide (PubChem CID 3039017) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide
PubChem CID3039017
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide
SMILESCOc1cc(-c2nc(CC(=O)NO)cc(N3CCCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C21H28N4O5/c1-28-16-10-14(11-17(29-2)20(16)30-3)21-22-15(13-19(26)24-27)12-18(23-21)25-8-6-4-5-7-9-25/h10-12,27H,4-9,13H2,1-3H3,(H,24,26)
InChIKeyROYLSJONFLHCRR-UHFFFAOYSA-N
XLogP2.60
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide (CID 3039017) is 2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide is COc1cc(-c2nc(CC(=O)NO)cc(N3CCCCCC3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide?
The InChIKey is ROYLSJONFLHCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-28-16-10-14(11-17(29-2)20(16)30-3)21-22-15(13-19(26)24-27)12-18(23-21)25-8-6-4-5-7-9-25/h10-12,27H,4-9,13H2,1-3H3,(H,24,26).
What are the key properties of 2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide?
2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide has a molecular weight of 416.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide is sourced from PubChem (CID 3039017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).