3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one

C13H23N3O — CID 55088318

IUPAC3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCNCCC(C)(C)C)cn1
InChIInChI=1S/C13H23N3O/c1-11-9-12(17)16(10-15-11)8-7-14-6-5-13(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeyQMYWHHSHYIBWRQ-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.58
Rot. Bonds5

About 3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one

3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one (PubChem CID 55088318) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one
PubChem CID55088318
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCNCCC(C)(C)C)cn1
InChIInChI=1S/C13H23N3O/c1-11-9-12(17)16(10-15-11)8-7-14-6-5-13(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeyQMYWHHSHYIBWRQ-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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 3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one (CID 55088318) is 3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCNCCC(C)(C)C)cn1.
What is the InChIKey of 3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is QMYWHHSHYIBWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-11-9-12(17)16(10-15-11)8-7-14-6-5-13(2,3)4/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one?
3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 237.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 55088318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).