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

C21H28N4O5 — CID 21151501

IUPAC2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide
SMILESCOc1cc(-c2nc(CC(=O)NO)cc(C3CCCCCN3)n2)cc(OC)c1OC
InChIInChI=1S/C21H28N4O5/c1-28-17-9-13(10-18(29-2)20(17)30-3)21-23-14(12-19(26)25-27)11-16(24-21)15-7-5-4-6-8-22-15/h9-11,15,22,27H,4-8,12H2,1-3H3,(H,25,26)
InChIKeyLZRSXGDAZRTEGO-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.42
Rot. Bonds7

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

2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide (PubChem CID 21151501) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide
PubChem CID21151501
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide
SMILESCOc1cc(-c2nc(CC(=O)NO)cc(C3CCCCCN3)n2)cc(OC)c1OC
InChIInChI=1S/C21H28N4O5/c1-28-17-9-13(10-18(29-2)20(17)30-3)21-23-14(12-19(26)25-27)11-16(24-21)15-7-5-4-6-8-22-15/h9-11,15,22,27H,4-8,12H2,1-3H3,(H,25,26)
InChIKeyLZRSXGDAZRTEGO-UHFFFAOYSA-N
XLogP2.42
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.42
H-Bond Donors ≤ 53
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-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide (CID 21151501) is 2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide is COc1cc(-c2nc(CC(=O)NO)cc(C3CCCCCN3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide?
The InChIKey is LZRSXGDAZRTEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-28-17-9-13(10-18(29-2)20(17)30-3)21-23-14(12-19(26)25-27)11-16(24-21)15-7-5-4-6-8-22-15/h9-11,15,22,27H,4-8,12H2,1-3H3,(H,25,26).
What are the key properties of 2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide?
2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide has a molecular weight of 416.48 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-2-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide is sourced from PubChem (CID 21151501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).