3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one

C12H21N3O — CID 61387799

IUPAC3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCNC(C)(C)C)cn1
InChIInChI=1S/C12H21N3O/c1-10-8-11(16)15(9-13-10)7-5-6-14-12(2,3)4/h8-9,14H,5-7H2,1-4H3
InChIKeyLOJAHMWYHICCBY-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.33
Rot. Bonds4

About 3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one

3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one (PubChem CID 61387799) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one
PubChem CID61387799
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCNC(C)(C)C)cn1
InChIInChI=1S/C12H21N3O/c1-10-8-11(16)15(9-13-10)7-5-6-14-12(2,3)4/h8-9,14H,5-7H2,1-4H3
InChIKeyLOJAHMWYHICCBY-UHFFFAOYSA-N
XLogP1.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one (CID 61387799) is 3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCCNC(C)(C)C)cn1.
What is the InChIKey of 3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one?
The InChIKey is LOJAHMWYHICCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-10-8-11(16)15(9-13-10)7-5-6-14-12(2,3)4/h8-9,14H,5-7H2,1-4H3.
What are the key properties of 3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one?
3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one has a molecular weight of 223.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylamino)propyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 61387799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).