5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one

C13H23N3O2 — CID 135973735

IUPAC5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCOCCCCNC(C)c1c(C)nc(C)[nH]c1=O
InChIInChI=1S/C13H23N3O2/c1-9(14-7-5-6-8-18-4)12-10(2)15-11(3)16-13(12)17/h9,14H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyZJZVFPMLXXAIEP-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.46
Rot. Bonds7

About 5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 135973735) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID135973735
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCOCCCCNC(C)c1c(C)nc(C)[nH]c1=O
InChIInChI=1S/C13H23N3O2/c1-9(14-7-5-6-8-18-4)12-10(2)15-11(3)16-13(12)17/h9,14H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyZJZVFPMLXXAIEP-UHFFFAOYSA-N
XLogP1.46
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 135973735) is 5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one is COCCCCNC(C)c1c(C)nc(C)[nH]c1=O.
What is the InChIKey of 5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is ZJZVFPMLXXAIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-9(14-7-5-6-8-18-4)12-10(2)15-11(3)16-13(12)17/h9,14H,5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 253.35 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135973735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).