5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one

C11H17BrN4O — CID 136957856

IUPAC5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one
SMILESCN1CCC(CN(C)c2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C11H17BrN4O/c1-15-4-3-8(5-15)6-16(2)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyJNJRJIGAOQIYBQ-UHFFFAOYSA-N
MW301.19 g/mol
LogP0.92
Rot. Bonds3

About 5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one

5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one (PubChem CID 136957856) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is 5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one
PubChem CID136957856
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one
SMILESCN1CCC(CN(C)c2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C11H17BrN4O/c1-15-4-3-8(5-15)6-16(2)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyJNJRJIGAOQIYBQ-UHFFFAOYSA-N
XLogP0.92
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one (CID 136957856) is 5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one is CN1CCC(CN(C)c2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one?
The InChIKey is JNJRJIGAOQIYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c1-15-4-3-8(5-15)6-16(2)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17).
What are the key properties of 5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one?
5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one has a molecular weight of 301.19 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).