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

C12H20BrN3O — CID 66309586

IUPAC5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one
SMILESCC(C)(C)NCCCCn1cncc(Br)c1=O
InChIInChI=1S/C12H20BrN3O/c1-12(2,3)15-6-4-5-7-16-9-14-8-10(13)11(16)17/h8-9,15H,4-7H2,1-3H3
InChIKeyPFHGWHDHYAGCDI-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.17
Rot. Bonds5

About 5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one

5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one (PubChem CID 66309586) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one
PubChem CID66309586
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one
SMILESCC(C)(C)NCCCCn1cncc(Br)c1=O
InChIInChI=1S/C12H20BrN3O/c1-12(2,3)15-6-4-5-7-16-9-14-8-10(13)11(16)17/h8-9,15H,4-7H2,1-3H3
InChIKeyPFHGWHDHYAGCDI-UHFFFAOYSA-N
XLogP2.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.17
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 5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one (CID 66309586) is 5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one is CC(C)(C)NCCCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one?
The InChIKey is PFHGWHDHYAGCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-12(2,3)15-6-4-5-7-16-9-14-8-10(13)11(16)17/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one?
5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one has a molecular weight of 302.22 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one is sourced from PubChem (CID 66309586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).