5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one

C9H12BrN3O2 — CID 114586430

IUPAC5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC2CCNC2)c1Br
InChIInChI=1S/C9H12BrN3O2/c10-7-8(14)12-5-13-9(7)15-4-6-1-2-11-3-6/h5-6,11H,1-4H2,(H,12,13,14)
InChIKeyALHFVNVTNHZWJQ-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.52
Rot. Bonds3

About 5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one

5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one (PubChem CID 114586430) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one
PubChem CID114586430
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC2CCNC2)c1Br
InChIInChI=1S/C9H12BrN3O2/c10-7-8(14)12-5-13-9(7)15-4-6-1-2-11-3-6/h5-6,11H,1-4H2,(H,12,13,14)
InChIKeyALHFVNVTNHZWJQ-UHFFFAOYSA-N
XLogP0.52
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-pyrrolidin-3-yloxy-1H-pyrimidin-6-one
CID 114586321
5-bromo-4-(piperidin-4-ylmethoxy)-1H-pyrimidin-6-one
CID 114586349
5-chloro-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one
CID 114586425
4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one
CID 114586426
5-amino-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one
CID 114586431
5-iodo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one
CID 114586433
5-bromo-4-(2-pyrrolidin-3-ylethoxy)-1H-pyrimidin-6-one
CID 114796538
5-bromo-4-(oxolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136956268
5-bromo-4-[3-(methoxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136957944

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one (CID 114586430) is 5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCC2CCNC2)c1Br.
What is the InChIKey of 5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one?
The InChIKey is ALHFVNVTNHZWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c10-7-8(14)12-5-13-9(7)15-4-6-1-2-11-3-6/h5-6,11H,1-4H2,(H,12,13,14).
What are the key properties of 5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one?
5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one has a molecular weight of 274.12 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(pyrrolidin-3-ylmethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114586430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).