4-bromo-1H-pyrimidin-6-one

C4H3BrN2O — CID 135743710

IUPAC4-bromo-1H-pyrimidin-6-one
SMILESO=c1cc(Br)nc[nH]1
InChIInChI=1S/C4H3BrN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)
InChIKeyZJTSUBVUTCTJNX-UHFFFAOYSA-N
MW174.99 g/mol
LogP0.53
Rot. Bonds

About 4-bromo-1H-pyrimidin-6-one

4-bromo-1H-pyrimidin-6-one (PubChem CID 135743710) has the molecular formula C4H3BrN2O and a molecular weight of 174.99 g/mol. Its IUPAC name is 4-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-bromo-1H-pyrimidin-6-one
PubChem CID135743710
Molecular FormulaC4H3BrN2O
Molecular Weight174.99 g/mol
Exact Mass173.94
IUPAC Name4-bromo-1H-pyrimidin-6-one
SMILESO=c1cc(Br)nc[nH]1
InChIInChI=1S/C4H3BrN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)
InChIKeyZJTSUBVUTCTJNX-UHFFFAOYSA-N
XLogP0.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.99
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-bromo-1H-pyrimidin-6-one (CID 135743710) is 4-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-bromo-1H-pyrimidin-6-one is O=c1cc(Br)nc[nH]1.
What is the InChIKey of 4-bromo-1H-pyrimidin-6-one?
The InChIKey is ZJTSUBVUTCTJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8).
What are the key properties of 4-bromo-1H-pyrimidin-6-one?
4-bromo-1H-pyrimidin-6-one has a molecular weight of 174.99 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 135743710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).