5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one

C12H18BrN3O — CID 66308824

IUPAC5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCCNC1CC1
InChIInChI=1S/C12H18BrN3O/c1-9-15-8-11(13)12(17)16(9)7-3-2-6-14-10-4-5-10/h8,10,14H,2-7H2,1H3
InChIKeyWSOWTMCHLBNNGW-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.85
Rot. Bonds6

About 5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one

5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one (PubChem CID 66308824) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one
PubChem CID66308824
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCCNC1CC1
InChIInChI=1S/C12H18BrN3O/c1-9-15-8-11(13)12(17)16(9)7-3-2-6-14-10-4-5-10/h8,10,14H,2-7H2,1H3
InChIKeyWSOWTMCHLBNNGW-UHFFFAOYSA-N
XLogP1.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.85
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-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one (CID 66308824) is 5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCCCNC1CC1.
What is the InChIKey of 5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one?
The InChIKey is WSOWTMCHLBNNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-9-15-8-11(13)12(17)16(9)7-3-2-6-14-10-4-5-10/h8,10,14H,2-7H2,1H3.
What are the key properties of 5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one?
5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one has a molecular weight of 300.20 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(cyclopropylamino)butyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66308824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).