1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide

C20H25IN4O2 — CID 44522028

IUPAC1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide
SMILESCCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2cc(C)ccc12.I
InChIInChI=1S/C20H24N4O2.HI/c1-5-26-11-15-9-21-14(4)24-20(15)22-10-18(25)19-13(3)23-17-8-12(2)6-7-16(17)19;/h6-9,23H,5,10-11H2,1-4H3,(H,21,22,24);1H
InChIKeyLRBIIFBHUQDJPH-UHFFFAOYSA-N
MW480.35 g/mol
LogP4.33
Rot. Bonds7

About 1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide

1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide (PubChem CID 44522028) has the molecular formula C20H25IN4O2 and a molecular weight of 480.35 g/mol. Its IUPAC name is 1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide.

Molecular Properties

Compound Name1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide
PubChem CID44522028
Molecular FormulaC20H25IN4O2
Molecular Weight480.35 g/mol
Exact Mass480.10
IUPAC Name1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide
SMILESCCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2cc(C)ccc12.I
InChIInChI=1S/C20H24N4O2.HI/c1-5-26-11-15-9-21-14(4)24-20(15)22-10-18(25)19-13(3)23-17-8-12(2)6-7-16(17)19;/h6-9,23H,5,10-11H2,1-4H3,(H,21,22,24);1H
InChIKeyLRBIIFBHUQDJPH-UHFFFAOYSA-N
XLogP4.33
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide?
The IUPAC name of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide (CID 44522028) is 1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide.
What is the SMILES notation for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide?
The canonical SMILES for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide is CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2cc(C)ccc12.I.
What is the InChIKey of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide?
The InChIKey is LRBIIFBHUQDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.HI/c1-5-26-11-15-9-21-14(4)24-20(15)22-10-18(25)19-13(3)23-17-8-12(2)6-7-16(17)19;/h6-9,23H,5,10-11H2,1-4H3,(H,21,22,24);1H.
What are the key properties of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide?
1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide is sourced from PubChem (CID 44522028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).