4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane

C16H31N3O4 — CID 170739139

IUPAC4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane
SMILESCC.COCCOC(C(C)C(C)OC)n1cc(C)c(N)nc1=O
InChIInChI=1S/C14H25N3O4.C2H6/c1-9-8-17(14(18)16-12(9)15)13(21-7-6-19-4)10(2)11(3)20-5;1-2/h8,10-11,13H,6-7H2,1-5H3,(H2,15,16,18);1-2H3
InChIKeyMDDCQIAGNROUJS-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.99
Rot. Bonds8

About 4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane

4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane (PubChem CID 170739139) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane.

Molecular Properties

Compound Name4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane
PubChem CID170739139
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Name4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane
SMILESCC.COCCOC(C(C)C(C)OC)n1cc(C)c(N)nc1=O
InChIInChI=1S/C14H25N3O4.C2H6/c1-9-8-17(14(18)16-12(9)15)13(21-7-6-19-4)10(2)11(3)20-5;1-2/h8,10-11,13H,6-7H2,1-5H3,(H2,15,16,18);1-2H3
InChIKeyMDDCQIAGNROUJS-UHFFFAOYSA-N
XLogP1.99
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane?
The IUPAC name of 4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane (CID 170739139) is 4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane.
What is the SMILES notation for 4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane?
The canonical SMILES for 4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane is CC.COCCOC(C(C)C(C)OC)n1cc(C)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane?
The InChIKey is MDDCQIAGNROUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4.C2H6/c1-9-8-17(14(18)16-12(9)15)13(21-7-6-19-4)10(2)11(3)20-5;1-2/h8,10-11,13H,6-7H2,1-5H3,(H2,15,16,18);1-2H3.
What are the key properties of 4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane?
4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane has a molecular weight of 329.44 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-methoxy-1-(2-methoxyethoxy)-2-methylbutyl]-5-methylpyrimidin-2-one;ethane is sourced from PubChem (CID 170739139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).