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

C10H15BrN4O — CID 136956161

IUPAC5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCN1CCC(CNc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C10H15BrN4O/c1-15-3-2-7(5-15)4-12-9-8(11)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H2,12,13,14,16)
InChIKeyRQJJROREDCNQPZ-UHFFFAOYSA-N
MW287.16 g/mol
LogP0.90
Rot. Bonds3

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

5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136956161) has the molecular formula C10H15BrN4O and a molecular weight of 287.16 g/mol. Its IUPAC name is 5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136956161
Molecular FormulaC10H15BrN4O
Molecular Weight287.16 g/mol
Exact Mass286.04
IUPAC Name5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCN1CCC(CNc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C10H15BrN4O/c1-15-3-2-7(5-15)4-12-9-8(11)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H2,12,13,14,16)
InChIKeyRQJJROREDCNQPZ-UHFFFAOYSA-N
XLogP0.90
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136956161) is 5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one is CN1CCC(CNc2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is RQJJROREDCNQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O/c1-15-3-2-7(5-15)4-12-9-8(11)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H2,12,13,14,16).
What are the key properties of 5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 287.16 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).