5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one

C6H6BrF2N3O — CID 136957013

IUPAC5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)F)c1Br
InChIInChI=1S/C6H6BrF2N3O/c7-4-5(10-1-3(8)9)11-2-12-6(4)13/h2-3H,1H2,(H2,10,11,12,13)
InChIKeyXCSSNZDHDMXCOF-UHFFFAOYSA-N
MW254.03 g/mol
LogP1.21
Rot. Bonds3

About 5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one

5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one (PubChem CID 136957013) has the molecular formula C6H6BrF2N3O and a molecular weight of 254.03 g/mol. Its IUPAC name is 5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
PubChem CID136957013
Molecular FormulaC6H6BrF2N3O
Molecular Weight254.03 g/mol
Exact Mass252.97
IUPAC Name5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)F)c1Br
InChIInChI=1S/C6H6BrF2N3O/c7-4-5(10-1-3(8)9)11-2-12-6(4)13/h2-3H,1H2,(H2,10,11,12,13)
InChIKeyXCSSNZDHDMXCOF-UHFFFAOYSA-N
XLogP1.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.03
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one (CID 136957013) is 5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one?
The InChIKey is XCSSNZDHDMXCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF2N3O/c7-4-5(10-1-3(8)9)11-2-12-6(4)13/h2-3H,1H2,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one has a molecular weight of 254.03 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).