2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide

C22H30N6O4 — CID 3733977

IUPAC2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide
SMILESCCN(CC(=O)Nc1c(C)cccc1C)c1ncnc(N2CC(C)OC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C22H30N6O4/c1-6-26(12-18(29)25-19-14(2)8-7-9-15(19)3)21-20(28(30)31)22(24-13-23-21)27-10-16(4)32-17(5)11-27/h7-9,13,16-17H,6,10-12H2,1-5H3,(H,25,29)
InChIKeyVYDNASVUKKOQKH-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.08
Rot. Bonds7

About 2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide

2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 3733977) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide
PubChem CID3733977
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide
SMILESCCN(CC(=O)Nc1c(C)cccc1C)c1ncnc(N2CC(C)OC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C22H30N6O4/c1-6-26(12-18(29)25-19-14(2)8-7-9-15(19)3)21-20(28(30)31)22(24-13-23-21)27-10-16(4)32-17(5)11-27/h7-9,13,16-17H,6,10-12H2,1-5H3,(H,25,29)
InChIKeyVYDNASVUKKOQKH-UHFFFAOYSA-N
XLogP3.08
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide (CID 3733977) is 2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide is CCN(CC(=O)Nc1c(C)cccc1C)c1ncnc(N2CC(C)OC(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is VYDNASVUKKOQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-6-26(12-18(29)25-19-14(2)8-7-9-15(19)3)21-20(28(30)31)22(24-13-23-21)27-10-16(4)32-17(5)11-27/h7-9,13,16-17H,6,10-12H2,1-5H3,(H,25,29).
What are the key properties of 2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide?
2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 442.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]-ethylamino]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 3733977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).