3-[4-(tert-butylamino)butyl]pyrimidin-4-one

C12H21N3O — CID 63794738

IUPAC3-[4-(tert-butylamino)butyl]pyrimidin-4-one
SMILESCC(C)(C)NCCCCn1cnccc1=O
InChIInChI=1S/C12H21N3O/c1-12(2,3)14-7-4-5-9-15-10-13-8-6-11(15)16/h6,8,10,14H,4-5,7,9H2,1-3H3
InChIKeyUJSSICYSBJQGFS-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.41
Rot. Bonds5

About 3-[4-(tert-butylamino)butyl]pyrimidin-4-one

3-[4-(tert-butylamino)butyl]pyrimidin-4-one (PubChem CID 63794738) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[4-(tert-butylamino)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(tert-butylamino)butyl]pyrimidin-4-one
PubChem CID63794738
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-[4-(tert-butylamino)butyl]pyrimidin-4-one
SMILESCC(C)(C)NCCCCn1cnccc1=O
InChIInChI=1S/C12H21N3O/c1-12(2,3)14-7-4-5-9-15-10-13-8-6-11(15)16/h6,8,10,14H,4-5,7,9H2,1-3H3
InChIKeyUJSSICYSBJQGFS-UHFFFAOYSA-N
XLogP1.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.41
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-[4-(tert-butylamino)butyl]pyrimidin-4-one?
The IUPAC name of 3-[4-(tert-butylamino)butyl]pyrimidin-4-one (CID 63794738) is 3-[4-(tert-butylamino)butyl]pyrimidin-4-one.
What is the SMILES notation for 3-[4-(tert-butylamino)butyl]pyrimidin-4-one?
The canonical SMILES for 3-[4-(tert-butylamino)butyl]pyrimidin-4-one is CC(C)(C)NCCCCn1cnccc1=O.
What is the InChIKey of 3-[4-(tert-butylamino)butyl]pyrimidin-4-one?
The InChIKey is UJSSICYSBJQGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-12(2,3)14-7-4-5-9-15-10-13-8-6-11(15)16/h6,8,10,14H,4-5,7,9H2,1-3H3.
What are the key properties of 3-[4-(tert-butylamino)butyl]pyrimidin-4-one?
3-[4-(tert-butylamino)butyl]pyrimidin-4-one has a molecular weight of 223.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tert-butylamino)butyl]pyrimidin-4-one is sourced from PubChem (CID 63794738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).