4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one

C20H31N5O — CID 170273638

IUPAC4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one
SMILESCCC(=O)C(C)(CC)CC(C)(CC)n1cc(-c2cnc(CC)nc2)nn1
InChIInChI=1S/C20H31N5O/c1-7-17(26)19(5,9-3)14-20(6,10-4)25-13-16(23-24-25)15-11-21-18(8-2)22-12-15/h11-13H,7-10,14H2,1-6H3
InChIKeyDHLXWGSTKJYBJB-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.21
Rot. Bonds9

About 4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one

4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one (PubChem CID 170273638) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one.

Molecular Properties

Compound Name4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one
PubChem CID170273638
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one
SMILESCCC(=O)C(C)(CC)CC(C)(CC)n1cc(-c2cnc(CC)nc2)nn1
InChIInChI=1S/C20H31N5O/c1-7-17(26)19(5,9-3)14-20(6,10-4)25-13-16(23-24-25)15-11-21-18(8-2)22-12-15/h11-13H,7-10,14H2,1-6H3
InChIKeyDHLXWGSTKJYBJB-UHFFFAOYSA-N
XLogP4.21
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one?
The IUPAC name of 4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one (CID 170273638) is 4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one.
What is the SMILES notation for 4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one?
The canonical SMILES for 4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one is CCC(=O)C(C)(CC)CC(C)(CC)n1cc(-c2cnc(CC)nc2)nn1.
What is the InChIKey of 4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one?
The InChIKey is DHLXWGSTKJYBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-7-17(26)19(5,9-3)14-20(6,10-4)25-13-16(23-24-25)15-11-21-18(8-2)22-12-15/h11-13H,7-10,14H2,1-6H3.
What are the key properties of 4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one?
4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one has a molecular weight of 357.50 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one is sourced from PubChem (CID 170273638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).