1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one

C13H23N3O — CID 55162632

IUPAC1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CCCCNC(C)(C)C)c1
InChIInChI=1S/C13H23N3O/c1-11-9-14-12(17)16(10-11)8-6-5-7-15-13(2,3)4/h9-10,15H,5-8H2,1-4H3
InChIKeyAAXXGCWGPCHFJS-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.72
Rot. Bonds5

About 1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one

1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one (PubChem CID 55162632) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one
PubChem CID55162632
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CCCCNC(C)(C)C)c1
InChIInChI=1S/C13H23N3O/c1-11-9-14-12(17)16(10-11)8-6-5-7-15-13(2,3)4/h9-10,15H,5-8H2,1-4H3
InChIKeyAAXXGCWGPCHFJS-UHFFFAOYSA-N
XLogP1.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
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 1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one (CID 55162632) is 1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(CCCCNC(C)(C)C)c1.
What is the InChIKey of 1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one?
The InChIKey is AAXXGCWGPCHFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-11-9-14-12(17)16(10-11)8-6-5-7-15-13(2,3)4/h9-10,15H,5-8H2,1-4H3.
What are the key properties of 1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one?
1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one has a molecular weight of 237.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylamino)butyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 55162632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).