6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate

C20H34N2O4 — CID 170126642

IUPAC6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)C)C(=O)OCCCCCCn1c(C)cc(=O)[nH]c1=O
InChIInChI=1S/C20H34N2O4/c1-6-20(5,14-15(2)3)18(24)26-12-10-8-7-9-11-22-16(4)13-17(23)21-19(22)25/h13,15H,6-12,14H2,1-5H3,(H,21,23,25)
InChIKeyZXCRFWHNPVQWTE-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.41
Rot. Bonds11

About 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate

6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate (PubChem CID 170126642) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate
PubChem CID170126642
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)C)C(=O)OCCCCCCn1c(C)cc(=O)[nH]c1=O
InChIInChI=1S/C20H34N2O4/c1-6-20(5,14-15(2)3)18(24)26-12-10-8-7-9-11-22-16(4)13-17(23)21-19(22)25/h13,15H,6-12,14H2,1-5H3,(H,21,23,25)
InChIKeyZXCRFWHNPVQWTE-UHFFFAOYSA-N
XLogP3.41
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate?
The IUPAC name of 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate (CID 170126642) is 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate.
What is the SMILES notation for 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate?
The canonical SMILES for 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate is CCC(C)(CC(C)C)C(=O)OCCCCCCn1c(C)cc(=O)[nH]c1=O.
What is the InChIKey of 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate?
The InChIKey is ZXCRFWHNPVQWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-6-20(5,14-15(2)3)18(24)26-12-10-8-7-9-11-22-16(4)13-17(23)21-19(22)25/h13,15H,6-12,14H2,1-5H3,(H,21,23,25).
What are the key properties of 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate?
6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate has a molecular weight of 366.50 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate is sourced from PubChem (CID 170126642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).