5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine

C9H13BrN4O — CID 154087610

IUPAC5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine
SMILES[H]/N=c1\nc(N2CCCC2)c(Br)c(C)n1O
InChIInChI=1S/C9H13BrN4O/c1-6-7(10)8(12-9(11)14(6)15)13-4-2-3-5-13/h11,15H,2-5H2,1H3/b11-9+
InChIKeyPCNKLJPTOUGAPP-PKNBQFBNSA-N
MW273.13 g/mol
LogP1.27
Rot. Bonds1

About 5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine

5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine (PubChem CID 154087610) has the molecular formula C9H13BrN4O and a molecular weight of 273.13 g/mol. Its IUPAC name is 5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine.

Molecular Properties

Compound Name5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine
PubChem CID154087610
Molecular FormulaC9H13BrN4O
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC Name5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine
SMILES[H]/N=c1\nc(N2CCCC2)c(Br)c(C)n1O
InChIInChI=1S/C9H13BrN4O/c1-6-7(10)8(12-9(11)14(6)15)13-4-2-3-5-13/h11,15H,2-5H2,1H3/b11-9+
InChIKeyPCNKLJPTOUGAPP-PKNBQFBNSA-N
XLogP1.27
TPSA65.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine?
The IUPAC name of 5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine (CID 154087610) is 5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine.
What is the SMILES notation for 5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine?
The canonical SMILES for 5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine is [H]/N=c1\nc(N2CCCC2)c(Br)c(C)n1O.
What is the InChIKey of 5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine?
The InChIKey is PCNKLJPTOUGAPP-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H13BrN4O/c1-6-7(10)8(12-9(11)14(6)15)13-4-2-3-5-13/h11,15H,2-5H2,1H3/b11-9+.
What are the key properties of 5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine?
5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine has a molecular weight of 273.13 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-hydroxy-6-methyl-4-pyrrolidin-1-ylpyrimidin-2-imine is sourced from PubChem (CID 154087610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).