5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one

C7H9BrFN3O — CID 170057604

IUPAC5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one
SMILESCn1c(NCCF)ncc(Br)c1=O
InChIInChI=1S/C7H9BrFN3O/c1-12-6(13)5(8)4-11-7(12)10-3-2-9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyBPFBFWSNRKEIHK-UHFFFAOYSA-N
MW250.07 g/mol
LogP0.92
Rot. Bonds3

About 5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one

5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one (PubChem CID 170057604) has the molecular formula C7H9BrFN3O and a molecular weight of 250.07 g/mol. Its IUPAC name is 5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one
PubChem CID170057604
Molecular FormulaC7H9BrFN3O
Molecular Weight250.07 g/mol
Exact Mass248.99
IUPAC Name5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one
SMILESCn1c(NCCF)ncc(Br)c1=O
InChIInChI=1S/C7H9BrFN3O/c1-12-6(13)5(8)4-11-7(12)10-3-2-9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyBPFBFWSNRKEIHK-UHFFFAOYSA-N
XLogP0.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
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-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one (CID 170057604) is 5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one is Cn1c(NCCF)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one?
The InChIKey is BPFBFWSNRKEIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrFN3O/c1-12-6(13)5(8)4-11-7(12)10-3-2-9/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one?
5-bromo-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one has a molecular weight of 250.07 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-2-(2-fluoroethylamino)-3-methylpyrimidin-4-one is sourced from PubChem (CID 170057604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).